Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
www.elsevier.com/locate/theochem
Diatomic molecule data for parametric methods. I
Fernando Ruettea,*, Morella Sánchezb, Rafael Añeza, Aleida Bermúdez, Anibal Sierraaltaa
a
Laboratorio de Quı́mica Computacional, Centro de Quı́mica, Instituto Venezolano de Investigaciones Cientı́ficas,
Apartado 21827, Caracas 1020-A, Venezuela
b
Departamento de Quı́mica, IUT Federico Rivero-Palacio, Apartado 40347, Caracas, Venezuela
Received 15 October 2004; accepted 24 January 2004
Available online 15 July 2005
Abstract
A survey of experimental and theoretical data for all diatomic molecules X–Y offirst, second, and third rows of the Periodic Table elements has
been carried out. These data are required for parameterization of new methods based on simulation techniques. Dissociation energies, equilibrium
bond distances, vibrational frequencies, and electronic states are presented for all possible combinations from H through Ar (171 molecules).
Only neutral systems in the ground state have been treated except in the case of slightly stable molecules where positively charged and excited
states have also been considered. When data are not available in the literature, theoretical calculations are performed using a DFT approach.
q 2005 Elsevier B.V. All rights reserved.
Keywords: Diatomic molecules data; Vibrational frequencies; Bond energies; Bond distances; CATIVIC; Theoretical calculations
1. Introduction
Although most of the experimental and theoretical data for
diatomic molecules (DMs) offirst, second, and third row of the
Periodic Table elements have been reported in the literature,
their main properties have not as yet been thoroughly
reviewed. DMs are the simplest molecular systems, and their
dissociation usually leads to a large driving force for industrial
catalytic and enzymatic reactions [1]. Spectroscopic techniques and thermo chemical quantum mechanic calculations
have been fundamental in studying DM electronic structure,
geometry, spectroscopic constants, and their energetic properties. Therefore both their theoretical and experimental data
must been taken into account in the present survey.
Pioneering calculations on DMs [2–4] date from the
early 1960S and evolved with the development of computing facilities, from the Hartree–Fock level to numerical
solutions of Schrödinger equation [5]. For practical reasons,
quantum chemistry methods for polynuclear systems are
validated with DM properties before considering more
complex systems. On the other hand, empirical and
theoretical correlations of different DM properties have
* Corresponding author.
0166-1280/$ - see front matter q 2005 Elsevier B.V. All rights reserved.
doi:10.1016/j.theochem.2005.04.024
been early established in order to obtain qualitative and
semi-quantitative values for unknown properties. Thus,
studies of DMs periodicity have been carried out by Kong
[6] and Hefferlin et al. [7] to devise a DM Periodic Table.
Moreover, correlation between different molecular constants and equilibrium bond lengths have been well
established: force constants (Badger’s rule [8,9]); potential
energy functionals using polynomial functions (Dunham
approach [10,11]); dissociation energies (Morse potentials
[12–14] and generalized potential energy functionals
[15–16]); and exchange electronic energies [17]. Nowadays,
accurate potentials can be computed to obtain unknown
experimental data due to advances in ab initio approximations and improvements in computer performance.
The principle of a new parametric method [18–22] is
based on a correct representation of inter-atomic interactions in DMs and its extension to polyatomic molecules.
In particular, the development of such methods is based on
simulation techniques [18], and requires molecular data for
diatomic molecules (X–Y) in order to adjust parameters that
simulate the corresponding X–Y potential energy curve. A
brief summary of this methodology is presented as follows.
Parametric energy functionals (Epa) can be defined
in terms of the simulated exact energy functional (Eexa) [19]
!1=2
X I
I 2
minEpa2hFi
jEexa K Epa j
(1)
I
20
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
where hFi is a family of parametric energy functionals. The
subtraction of the total energies of the dissociated atoms (X
and Y) in the first and second terms of expression (1) leads to
an equation in terms of the bonding energies (BE) [19]:
min
X
2. Data selection
!1=2
I
I 2
jBEðXKYÞ
K BEðXKYÞ
j
exa
pa
(2)
I
I
I
where BEðXKYÞ
and BEðXKYÞ
are the bonding energies of the
exa
pa
I
X–Y molecule in the Ith electronic state. The BEðXKYÞ
value
exa
is obtained either experimentally or theoretically as
I
accurately as possible. The BEðXKYÞ
term is calculated
pa
from the parametric functionals of the total energy by
adjusting parameters in order to minimize expression (2).
BEs can be evaluated as
BEXKY
Z ðJXKY ; HtXKY ; JXKY Þ K ðJX ; HtX ; JX Þ
t
K ðJY ; HtY ; JY Þ
the Section 4. Finally, highlights of this survey are
summarized in Section 5.
(3)
where tZexa, pa. The comma implies the eigenfunction
{J} inner-product of the exact Hamiltonian (Hexa) for
atoms or molecules. In general, the energy of a molecular
system is expressed in terms of analytical or parametric
functionals EtI Z ðJI ; Ht ; JI Þ (tZexa, pa).
The simulation proposed in Eqs. (1)–(3) corresponds to a
minimization of the difference between two sets of
functionals: one that represents the exact energy eigenvalues of the Schrödinger equation, and a second based on
an elementary set of parametric functionals that stands for
basic interactions. For practical reasons, ground states of
neutral molecules are usually considered. Four properties
are fundamental for modeling inter-atomic interactions
through potential energy curves (PECs): equilibrium bond
distance (minimum location); bond energy (depth of the
PEC); electronic state (orbital occupation); and vibrational
frequency (related with the shape of the PEC).
The aim of this work is to present a comprehensive and
complete data set for DM (X–Y) ground-state properties, X
and Y being atoms from H to Ar, from experimental and
theoretical data. When a DM property is not available,
theoretical calculations are performed. As mentioned above,
these data are required as input to obtain molecular
parameters in parametric methods such as CATIVIC [22]
because diatomic molecules are the basic unit for bonding
interactions. Furthermore, a comparison between theoretical
and experimental data has also been carried out in order to
evaluate the accuracy of properties evaluated by theoretical
methods.
A schematic presentation of this work is given as follows.
An explanation of data selection is shown in Section 2.
A comparison between experimental and theoretical
methods is performed in Section 3 among the research
groups that have calculated several sets of molecules.
Molecular properties calculated in this work are examined
and compared with available data in the literature in
Selection of molecular data was performed by using
mainly several sources: a handbook [23], a specialized book
for diatomic molecular data [24], and the Quantum
Chemistry Literature Data Base [25] (special issues of
Journal of Molecular Structure (Theochem)) for the most
recent theoretical calculations. Bonding energies (BE) for
stable molecules are presented in kcal/mol as negative values
of the corresponding dissociation energies (see definition in
Eq. (3)). Equilibrium bond distances (EBD) are expressed in
Å, and vibrational frequencies (VF) in cmK1. We use the
following scaling factors: 4.184 kJ/mol per kcal/mol;
349.756 cmK1 per kcal/mol; 23.061 kcal/mol per eV,
627.71 kcal/mol per Hartree, and 0.529 au per Å.
In some special cases, excited states and positively
charged molecules are also included when the bonding
interaction for the X–Y ground state is weak. Dissociation
energy data must comprise the resulting electronic states for
the separated atoms; nevertheless, it is not included here in
order to avoid an overcrowded table, and usually such
information is not available in the literature. However, for
charged systems, XC–Y and X–YC are assumed to
dissociate to XC CY and XCYC, respectively.
For theoretical data, we select those that show the best
agreement with experiment or those that have been
performed at the highest theoretical level. In general, the
most sophisticated calculations are those with the best basis
sets, correlated electronic wavefunctions, and the inclusion
of basis set superposition error (BSSE) corrections. These
are, in general, the ones that display the best accord with
experiment. For van der Waals systems, we also include the
well depth of the PEC, energy minimum distance, and
vibrational frequency values obtained from interaction
potentials fitted to experimental data (see Refs. [26,28]).
As far as we know, experimental properties for several
DMs have not as yet been reported in the literature. Theoretical
calculations are performed for those cases where few or
neither theoretical nor experimental data are available. These
calculations are carried out with the program GAUSSIAN 98 [29]
at DFT (Density Functional Theory) level. The calculated
molecules are: B–Be, C–He, N–Be, NeC–N, NeC–O, Na–Be,
Na–B, Na–C, Na–N, Mg–Be, Mg–B, Mg–N, Mg–Na, Al–Be,
Al–B, Al–C, Al–Mg, Si–Be, Si–C, P–Be, P–B, P–Na, P–Mg,
S–NeC, S–Na, Cl–NeC, ArC–Be, ArC–N, ArC–Si, ArC–P,
and ArC–S.
All calculations and experimental data in the literature
are not listed here; however, we compile many disperse DM
data [26–28,30–225]. A set of properties (BE, EBD, VF,
EGS) for all possible combinations of elements from H
through Ar to form DMs (171 combinations) is displayed in
Table 1.
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
21
Table 1
Properties of diatomic molecules
Molecule
H–H
He–H
He–He
He–HeC
Li–H
Li–He
LiC–He
Li–Li
Be–H
Be–He
BeC–He
BeC2–He
Be–Li
Be–Be
BE (kcal/mol)
K104.204
K103.25
108.63
K107.1
K103.27
K0.0135
K50.50
K44.65
EBD (Å)
0.74144
0.74116
0.74154
0.741
VF (cmK1)
4401.21
4403.19
4389.66
2PC
3.548
K53.93
0.74
0.774
0.72
0.748
0.7410
4065
3302
4195
3662
3718
K0.908
K0.074
K0.022
K0.007
K0.021
K0.020
K0.021
K0.058
K77.0G0.3
K59.895
K56.0
K57.5
K57.88
K0.014
K0.0043
K0.0046
K0.00406
K0.0042
K0.0057
K2.89
K2.91G0.06
K2.93
K1.2
K1.314
K26.34G0.96
K26.3
K24.12
K23.6
K24.46
K47.80G0.3
K53.0
K50.7
K57.2
K55.12
K49.95
2.77
2.9695
2.92
2.98
2.98
3.1448
2.84
1.080
1.59490
1.5953
1.598
1.594
6.016
6.123
6.07
6.1
6.20
6.46
1.791
1.783G0.016
1.81
2.062
1.984
2.6729
2.67
2.67
2.737
2.67
1.3426
1.297
1.3431
1.349
1.3400
1.346
12.27–19.17
K0.0168
K0.0137
K0.0252
K0.0163
K0.2
K0.3545
K20.1
K22.49
K7.08
K6.1
K6.68
K14.10
K16.0
4.53
4.61
4.22
4.65
3.132
2.96
1.453
1.454
2.59
2.545
1.607
EGS
1 PC
g
B 2P
P
A2 C
1PC
0.0
1698
1405.65
1405.40
1397
354.9
367.4
198
351.43
351.34
351.4
342
351
2060.78
2058.5
2058.6
2 PC
u
1PC
3PC
AP
2
C
A 2P
1PC
1 PC
g
2PC
2063
1PC
13.8
68
73
295
354
300
2PC
1PC
2PC
Refs.
[23]
[24]
[30] (T)
[31] (T)
[32] (T)
[33] (T)
[34]
[35] (T)
[36] (T)
[35] (T)
[36] (T)
[37]
[23]
[38] (T)
[26] (T)
[40] (T)
[45] (T)
[43] (T)
[44] (T)
[46] (T)
[24]
[23]
[24]
[31] (T)
[197] (T)
[33] (T)
[33] (T)
[142] (T)
[41] (T)
[45] (T)
[47] (T)
[41] (T)
[42]
[50] (T)
[49] (T)
[50] (T)
[23]
[24]
[97]
[51] (T)
[179] (T)
[23]
[24]
[158]
[31] (T)
[161] (T)
[184] (T)
[142] (T)
[53] (T)
[45] (T)
[54] (T)
[49] (T)
[54] (T)
[139] (T)
[80] (T)
[143]
[51] (T)
[162] (T)
[23]
[24]
(continued on next page)
22
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
B–H
B–He
BC–He
B–Li
B–Be
B–B
C–H
C–He
CC–He
C–Li
C–Be
C–B
C–C
N–H
N–He
NC–He
N–Li
BE (kcal/mol)
EBD (Å)
VF (cmK1)
K3.002
K2.33
K81.26
K75.41
2.41
2.491
1.2324
293
2366.9
K83.25
K80.48
K0.0132
K0.4
K0.65
K27.2
K26.98
K26.94
K16.188
K25.50
K20.92
K36.21
K70.98G5.02
K65.5G5
K66.79
K65.72
K65.49
K80.88G0.29
K80.0
K82.2
K81.41
K0.098
K0.123
K0.9
K1.20
K59.6
K58.11
K65.04
K55.116
K54.19
K107.07G6.9
K106G7
K96.6
K68.83
K102.3
K101.93
K145.08G5
K144.0.0
K149.2
K145.57
%K81.02
K30.90
K20.74
K92.97G5.02
1.481
1.2425
1.2425
1.280
1.2448
1.0362
1.045
1.038
1.0393
3.40
1.5545
1.749
1.546
1.566
1.71
1.874
1.592
1.611
1.511
1.281
K90–115
1.281
K82.7
K83.02
K0.039
K5.90
K3.7
K5.74
K4.70
K20
K34.4
N–Be
N–B
1.2326
1.238
1.2313
4.64
2.912
2.7891
2.130
2.15
2.19
2.22
2.142
1.951
1.962
1.590
1.590
1.5935
1.55
1.590
1.1199
1.1202
1.123
1.1219
2.99
2.876
2.406
2.2330
1.884
1.901
1.878
1.667
1.683
1.659
1.501
1.665
1.4919
EGS
1 PC
g
2513.0
2289
2350
87
96.75
562
528
527
517
498
612.8
680
1051.3
1051.3
1040
1028.2
2858.5
2859.1
1 PC
2 PC
1 PC
3
P
2
P
3 PK
g
2
P 1⁄2
3 PK
59.2
142
243.70
703
673
685
951
908
929
1140
991
1173.5
1196
1854.71
1854.71
1808
1832
3282.3
3125.5
3263
456.23
250
700
681
975.5
931
1074.0
1514.6
1519.2
1514.6
2
P
4 PK
3 PK
4 PK
1 PC
g
3 PK
4 PK
3 PK
3 PK
4P
3
P
Refs.
[55] (T)
[204] (T)
[23]
[24]
[56] (T)
[197] (T)
[161] (T)
[142] (T)
[49] (T)
[175] (T)
[51] (T)
[58] (T)
[59] (T)
[60] (T)
[61] (T)
[62] (T)
[170] (T)
[23]
[24]
[151] (T)
[190] (T)
[210] (T)
[23]
[24]
[31] (T)
[161] (T)
[142] (T)
[62] (T)
[49] (T)
[175] (T)
[51] (T)
[63] (T)
[215] (T)
[64] (T)
[191] (T)
[198] (T)
[23]
[24]
[65] (T)
[66] (T)
[130] (T)
[198] (T)
[23]
[24]
[57] (T)
[151] (T)
[23]
[24]
[31] (T)
[161] (T)
[142] (T)
[175] (T)
[49] (T)
[182] (T)
[217] (T)
[158]
[51] (T)
[67] (ET)
[68] (T)
[62] (T)
[23]
[69]
[24]
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
23
Table 1 (continued)
Molecule
BE (kcal/mol)
EBD (Å)
VF (cmK1)
N–C
K109.77
K180.28G2.4
1.3164
1.17181
1.17198
1.158
1.1757
1.1610
1.09769
1.0977
1.123
1.089
1.0994
1.112
1570
2068.59
2068.70
K175.1
N–N
O–H
O–He
O –He
C
O–Li
O–Be
O–B
O–C
O–N
O–O
F–H
F–He
F –He
C
F–Li
K176.88
K225.94G0.14
K225.07G0.12
K201.78
K217.8
K227.19
K224.75
2054.6
2154
2358.57
2358.027
2333
0.96966
0.9706
0.971
0.9733
3.11
3.57
2.473
2.42
2.3773
1.68822
1.710
3735.76
3735.21
1.695
1.3309
1.331
K193.31G5.00
K191.2G2.3
1.2045
1.2043
1.2164
1.2000
1.12823
1.128322
1.123
1.1238
1.144
1.15077
1.1508
1.174
1.143
1.20752
825
1487.32
1487.32
1529.4
1885.69
1885.69
2092.5
1921
2169.81
2169.8233
K132.69
K146.9
K119.11G0.04
117.97G0.45
K106.93
K120.9
K113.3
K121.67
K136.20G0.01
K127.0.1
K137.90
K137.9
K139.86
K132.83
K0.046
K0.078
K1.61
K1.21
K1.2
K135.8G2
K137.91G5.02
1.226
1.199
1.2105
0.91694
0.9168
0.9295
0.919
0.922
0.9214
3.02
2.78
2.04
1.9570
2.123
1.56386
1.56386
2PC
1 PC
g
2343
2200.1
K102.20
K101.0G0.2
K104.5
K102.39
zK0.0685
K0.027
K0.6
K0.895
K0.54
K79.71G2.01
K80.3
K78G5
K80.5
K103.90G3.2
K106.1G2.3
K192.79
K257.29G0.10
K255.8
K255.2
K252.75
K258.03
K150.71G0.03
EGS
2
P3/2
3704
3PK
118
147.83
814.62
801
2215
2008.4
1904.20
1904.03
1914
1580.19
1580.211
1600
1593
4138.32
4138.73G20
4 PK
g
2
P
1PC
2PC
1PC
2
P1/2
3 PK
g
1PC
4125.5
4088
2PC
3
257.85
162
910.34
910.57
P
1PC
Refs.
[161] (T)
[23]
[24]
[31] (T)
[129] (T)
[161] (T)
[23]
[24]
[39] (T)
[31] (T)
[151] (T)
[52] (T)
[23]
[24]
[31] (T)
[161] (T)
[70] (T)
[142] (T)
[49] (T)
[71] (T)
[175] (T)
[23]
[51] (T)
[24]
[148]
[23]
[24]
[72] (TE)
[23]
[24]
[56] (T)
[161] (T)
[23]
[24]
[31] (T)
[161] (T)
[52] (T)
[23]
[24]
[39] (T)
[31] (T)
[23]
[24]
[39] (T)
[31] (T)
[73] (T)
[151] (T)
[23]
[24]
[74] (T)
[31] (T)
[52] (T)
[161] (T)
[225]
[142] (T)
[75] (T)
[175] (T)
[49] (T)
[24]
[23]
(continued on next page)
24
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
BE (kcal/mol)
EBD (Å)
VF (cmK1)
1.595
1.571
1.576
1.3610
1.361
886
894
F–Be
K134.0
K135.6
K137.5
K137.91G10.04
K135.9G2.3
K136.52
F–B
K140.9
K180.93
K131.0
F–C
K180.11
K178.30
K131.93
K125G3.5
K132.37
F–N
F–O
F–F
Ne–H
Ne–He
Ne–HeC
Ne–Li
Ne–Be
Ne–BeC
Ne–Be2C
Ne–B
Ne–BC
Ne–CC
Ne–C2C
NeC–N
Ne–NC
Ne–O
Ne–OC
NeC–O
Ne–F
K81.98
K76.6
K80.71
K55.0
K53.06G4.06
K52.02
K50.5
K48.54
K37.95
K33.2G1.6
K35.0
K37.98
K35.96
K37.84
K0.04
K44.97
K45.20G0.69
K40.59
K0.0415
K0.0715
K0.0992
K0.042
K0.004
K15.45
K15.91
K0.606
K0.972
K1.630
K0.039
K0.5
K28.657
K0.05
K1.0
K1.67
K2.7
K40.105
K141.64
K8.6
K9.27
zK0.13
K0.9
K133.2
K0.120
K0.131
1.369
1.3626
1.26267
1.262
1.2787
1.259
1.269
1.2718
1.2718
1.2739
1.3170
1.3170
1.3165
1.282
1247.36
1266.9
1272.5
1262
1402.1
1400.6
1471.1
1385
1308.1
1308.1
1286.13
1296
1141.37
1141.37
1152.7
EGS
2 PC
1 PC
2
3 PK
2
1.358
1.356
1.349
1.41193
1.417
1.389
1.411
1.3966
1.422
3.15
1.023
1033
1026.7
1542
916.64
891.85
P1/2
P
1 PC
g
1048
906.1
2727
A
B2P
1.0136
3.035
3.022
2.95
3.03
3.04
1.43
1.30
2.308
2.32
2.176
4.36
1.856
1.668
z3.44
2.474
2.7–2.9
2.077
1.650
1.711
1.767
1.769
3.20
2.273
2.032
3.02
3.00
2792
1 PC
11.92
2 PC
114.1
112
158.9
16.1
259
2
P
2 PC
1 PC
2 PC
2
144
222
525.4
393
P1/2
1 PC
2
P
3 PK
4 PK
198
338.2
Refs.
[51] (T)
[57] (T)
[31] (T)
[23]
[24]
[196] (T)
[195] (T)
[161] (T)
[23]
[24]
[56] (T)
[108] (T)
[180] (T)
[23]
[24]
[165]
[161] (T)
[24]
[23]
[169] (T)
[108] (T)
[24]
[23]
[189]
[76] (T)
[209] (T)
[23]
[24]
[31] (T)
[74] (T)
[161] (T)
[52] (T)
[27] (TE)
[77] (T)
[34]
[77] (T)
[28] (TE)
[46] (T)
[38] (T)
[142] (T)
[40] (T)
[134]
[136]
[78]
[79] (T)
[78]
[54] (T)
[48] (T)
[80] (T)
[81] (T)
[48] (T)
[180] (T)
[48] (T)
[80] (T)
[62] (T)
[48] (T)
[217] (T)
[70] (T)
[48] (T)
[62] (T)
[225]
[140] (T)
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
25
Table 1 (continued)
Molecule
Ne–F
Ne–Ne
C
Ne–NeC
Na–H
Na–He
NaC–He
Na–Li
Na–Be
Na–B
BE (kcal/mol)
K3.2
K0.129
K0.208
K0.0876
K0.113
K0.084
K0.94
K0.086
K0.0466
K0.0816
K29.0
K29.98
K44.38
K43.59
K1.461
K0.004
K0.669
K0.941
K0.678
K20.84
K16.95
K19.7
K20.8
K6.962
K3.23
K17.53
K18.58
K14.626
Na–C
Na–N
Na–O
K45.43
K42.66
K42.45
K16.11
K17.76
K61.21G3.99
K62.495
K64.107
K56.038
Na–F
Na–Ne
NaC–Ne
Na–Na
Mg–H
Mg–He
K124.04
K113.9G2
K113.916
K108.62
K0.023
K0.428
K0.400
K1.47
K1.59
K17.2
K17.59
K18.7
K58
K30.21G0.69
K31.36
K0.0136
K0.0081
K0.022
EBD (Å)
1.960
3.08
3.0185
3.2057
3.07
3.091
2.9
3.091
3.12
1.717
1.88654
1.8873
1.8782
2.30
6.27
2.45
2.325
2.41
2.941
2.941
2.815
2.895
3.052
2.526
2.509
2.696
2.232
2.264
2.246
2.254
2.098
2.284
2.056
2.051
2.07462.052
2.09
2.05155
1.92595
1.926032G35
VF (cmK1)
EGS
Refs.
266
15.39
38.88
3
[48] (T)
[38] (T)
[44] (T)
[46] (T)
[82] (TE)
[26] (T)
[23]
[208]
[147] (T)
[156] (T)
[48] (T)
[136]
[23]
[24]
[161] (T)
[50] (T)
[142] (T)
[83] (T)
[135] (T)
[50] (T)
[23]
[84] (T)
[51] (T)
[189]
[62] (T)
[162] (T)
[170] (T)
[62] (T)
[62] (T)
[199]
[170] (T)
[198] (T)
[62] (T)
[62] (T)
[170] (T)
[23]
[206]
[86] (T)
[85] (T)
[85] (T)
[150] (TE)
[23]
[24]
[57] (T)
[161] (T)
[87]
23.43G0.92
13.840G0.034
P
1 PC
g
13.70G0.5
571
1172.2
1172.2
1161
2 PC
g
1PC
2
P
2PC
1P
254
256.8
214.3
164
329
311.4
293.2
443
421
414.8
466.9
379
492.3
492.27
485.1
499
482
467.1
535.66
536.10G37
1.9407
5.292
526
2.6955
2.6979
2.472
2.41
3.08
3.0789
3.050
3.1225
1.730
1.7297
1.7400
5.09
5.40
4.70
47.6
1PC
2PC
3
P
1P
4PK
4P
g
3PK
2
P
1PC
2PK
A2P
159.23
159.13
158.0
1497.0
1495.2
1456
1 PC
g
2PC
1PC
[88] (T)
[87]
[135] (T)
[205] (T)
[24]
[23]
[31] (T)
[150] (TE)
[24]
[23]
[161] (T)
[142] (T)
[53] (T)
[45] (T)
(continued on next page)
26
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
MgC–He
Mg–Li
Mg–Be
Mg–B
Mg–C
BE (kcal/mol)
EBD (Å)
VF (cmK1)
K6.82
K0.167
K16.11G1.51
K9.04
K3.800
K4.1
K4.61
K4.15
K1.542
K1.153
K0.142
K11.562
K10.84
K35.053
K34.59
K28.51
1.84
3.67
490
Mg–N
Mg–O
K7.36
K11.53
K86.81G3.01
K81
1.7389
Mg–F
Mg–Ne
MgC–Ne
Mg2C–Ne
Mg–Na
Mg–Mg
Al–H
Al–He
AlC–He
Al3C–He
Al–Li
Al–Be
Al–B
K59G5
K109.5G5.2
K110.40G1.20
K102.62
K1.567
K4.746
K10.87
K2.73
K2.53
K2.044
K7.2G0.2
K1.358
K1.155G0.014
K0.988
K68.09G1.51
K72.41
K73.36
K69.39
K75.40
K73.56
K0.0078
K0.239
K0.231
K0.27
K27.443
K41.99G3.49
K17.295
K23.3
K23.29
K24.44
K14.330
K13.14
K13.60
K42.12
K41.05
K45.20G1.38
2 PC
4.53
3.245
3.11
3.0954
3.133
3.300
4.84
2.432
2.390
2.071
2.099
2.121
2.088
1.85
1.929
1.932
2.133
1.74838
1.749
190.0
121
183
186
130.8
44.2
312.9
269
541
536
511.693
558
700
627
624.9
730
784.78
785.0
786.2
821
1.7500
1.7500
1.7659
2.37
2.20
2.137
3.455
3.564
3.891
721.6
711.69
706
124
204
3.89
3.92
48
56.5
1.6478
1.6482
1.64738
1.655
1.6464
1.652
1.66
1.6399
5.81
3.48
3.44
3.4548
1.67
1682.56
1682.56
1682.43
1627
1686.1
1678.6
2.869
2.859
2.8381
2.428
2.427
2.3981
2.049
2.051
2.040
EGS
3 PK
2P
98.2
85
51.12
1690
1P
2
P
3 PK
2
P
4 PK
1 PC
2 PC
3 PK
2
P
2 PC
1 PC
g
1 PC
g
2 PC
1P
51.85
318.3
322
310
316
376.7
383
395
586.0
600
609
2
P
3 PK
Refs.
[89] (T)
[83] (T)
[23]
[144]
[90]
[51] (T)
[162] (T)
[161] (T)
[62] (T)
[178] (T)
[204] (T)
[62] (T)
[170] (T)
[91] (T)
[170] (T)
[187] (T)
[191] (T)
[158]
[170] (T)
[62] (T)
[170] (T)
[23]
[24]
[72] (TE)
[161] (T)
[173]
[24]
[23]
[161] (T)
[89] (T)
[89] (T)
[80] (T)
[62] (T)
[162] (T)
[23]
[24]
[138] (T)
[163] (T)
[92] (T)
[23]
[24]
[168]
32] (T)
[93] (T)
[94] (T)
[95] (T)
[202] (T)
[142] (T)
[83] (T)
[95] (T)
[175] (T)
[96] (T)
[23]
[97]
[51] (T)
[170] (T)
[202] (T)
[62] (T)
[162] (T)
[202] (T)
[62] (T)
[170] (T)
[201] (T)
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
27
Table 1 (continued)
Molecule
Al–C
Al–N
Al–O
Al–F
Al–Ne
AlC–Ne
BE (kcal/mol)
K64.9
K75.95
K75.41
K77.9
K70.98G22.94
zK87.0
K62.96
K63.19
K122.13G0.72
K116G3.0
K118.99
K118.07
K160.96
K163.10
K158.60G1.51
K159G3
K162.52
161.66
K0.040
K2.998
K1.195
Al–Na
Al–Mg
EBD (Å)
K17.727
K17.76
K6.96
K7.84
1.9550
1.977
1.976
1.970
1.79
1.65
1.7920
1.82
1.6179
1.6178
1.6290
1.6241
1.671
1.6579
1.65437
1.6544
1.661
1.6596
z4.0
2.60
3.176
3.16(3)
3.18
3.182
2.951
2.901
Al–Al
Si–H
Si–He
SiC–He
Si–Li
Si–Be
Si–B
Si–C
K30.90
K31.79G1.43
K46G5
K35.74
K33.21
K34.74
K30.44
%K71.51
%K70.6
K71.95
K72.9
K73.55
K0.1289
K0.120
K0.72
K41.5
K42.2
K35.5
K28.8
K32.94
K75.41
K68G1
K68.91
K74.57G2.87
K71.5
K107.91
K107.00
K106.5G8
K96.16
K97.07
2.70
2.466
2.560
2.51
2.488
2.466
2.52
1.5201
1.5201
1.5275
1.5236
1.522
3.31
3.94
2.7991
2.383
2.355
VF (cmK1)
639.3
654.84
621.3
622
649.1
747
930
748
710
979.23
979.23
955
957
779
803.4
802.3
801.52
805
803
EGS
4PK
1PC
3
2PC
1PC
1PC
2
43
186
178
196
174.1
131
320(50)
285.8
350.01
350.01
P
P1/2
1PC
2
3
P
Pu
3PK
g
346.0
2041.80
2041.80
2013
3036.2
2043.15
2
P1/2
3PK
2P
106.98
472
472
2.137
2.114
2.135
1.918
561
568.5
559
733(9)
1.847
1.905
772
2
P
4PK
3PK
4PK
1.791
3
1.720
1.720
1.721
976
979.0
990.3
P
Refs.
[132]
[133]
[62] (T)
[211] (T)
[130] (T)
[23]
[189]
[158]
[161] (T)
[188] (T)
[23]
[24]
[161] (T)
[202] (T)
[57] (T)
[93] (T)
[23]
[24]
[99] (T)
[202] (T)
[181] (TE)
[98] (T)
[99] (T)
[100]
[100] (T)
[170] (T)
[62] (T)
[170] (T)
[101]
[97]
[23]
[24]
[149] (T)
[102] (T)
[189]
[95] (T)
[23]
[24]
[161] (T)
[171] (T)
[186] (T)
[142] (T)
[83] (T)
[175] (T)
[103] (T)
[51] (T)
[104]
[103] (T)
[62] (T)
[191] (T)
[105] (T)
[24]
[23]
[107]
[106] (T)
[103] (T)
[23]
[108] (T)
[24]
[211] (T)
[62] (T)
[210] (T)
(continued on next page)
28
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
BE (kcal/mol)
EBD (Å)
VF (cmK1)
Si–N
K112.33G3.59
1.572
1.575
1.5851
1.568
1.50975
1.5097
1.509
1.506
1.5107
1.485
1.6011
1.6008
1151.4
1151.68
1134.9
1167.4
1241.54
1241.4
Si–O
Si–F
Si2C–Ne
Si–Na
Si–Mg
Si–Al
K88.55
K191.11G3.20
K182.8G3
K185.8
K191.2
K192.30
K190.48
K132.10G0.50
K128.4G3
138.6G2.2
K139.98
K8.6
K7.77
K33.3
K33.44
K21.7
K22.14
K56.0
K54.80G7.19
53.50
Si–Si
K58.34
K78.11G2.39
P–H
K73.7
K66.87
K96.4
K70.57
K70.98
1.6196
2.329
2.382
2.697
2.70
2.566
2.559
2.583
2.430
EGS
2 PC
1 PC
1235.0
1250.9
857.19
857.20
833
139
271
316
314
320
383
2
P1/2
1P
4 PK
3 PK
4 PK
2.26
2.424
2.246
2.246
2.269
2.255
2.25
2.227
1.42140
1.433
400(50)
385(10)
510.98
510.98
509.8
501
568
2365.2
3 PK
g
3 PK
2363.77
P–He
PC–He
P–Li
P–Be
P–B
P–C
P–N
K69.64
K69.07
K72.3
K0.0340
K1.195
K1.85
K0.239
K39.0
K38.0
K38.3
K58.3
K34.94
K24.45
K23.6
K82.91G3.99
K79.28
K80.02
K70.5
K122.71G1.91
K122.1G5
K121.07
K147.49G5.0
K141.97
K146.19
1.415
1.416
1.411
1.4206
4.11
2.41
2.2718
3.50
2.350
2.348
2.331
2280
2356
4 PK
3 PK
189.75
3
479.1
P
3 PK
495
2.368
2.073
2.082
2.081
603.7
586
631
1.746
1.7417
1.765
1.758
1.562
1.5583
1.5722
1.5538
1.49087
1.491
1.4906
954.4
956
897
1148
1239.67
1239.67
1224.5
1281
1337.24
1299.00
1348.8
4 PK
3
P
2 PC
1 PC
Refs.
[23]
[24]
[129] (T)
[210] (T)
[23]
[24]
[31] (T)
[99] (T)
[93] (T)
[108] (T)
[23]
[24]
[164]
[161] (T)
[99] (T)
[80] (T)
[103] (T)
[194] (T)
[103] (T)
[170] (T)
[191] (T)
[103] (T)
[23]
[149] (T)
[101]
[109] (T)
[23]
[24]
[31] (T)
[102] (T)
[110] (T)
[111] (T)
[23]
[24]
[212]
[112] (T)
[108] (T)
[157] (T)
[171] (T)
[142] (T)
[83] (T)
[175] (T)
[83] (T)
[113] (T)
[51] (T)
[200]
[112] (T)
[62] (T)
[170] (T)
[203] (T)
[23]
[62] (T)
[161] (T)
[170] (T)
[203] (T)
[23]
[24]
[129] (T)
[161] (T)
[23]
[99] (T)
[93] (T)
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
29
Table 1 (continued)
Molecule
BE (kcal/mol)
EBD (Å)
VF (cmK1)
P–O
K174.6G0.7
K143.19G3.01
K124
P–F
K142.146
K104.92G22.94
1.4869
1.4759
1.473
1.4886
1.483
1.58938
1.5896
1.622
1.620
1.916
2.313
2.710
2.555
2.690
2.575
2.546
1337.24
1233.34
1233.38
1215.0
1226.0
846.75
846.75
2.43
2.426
381
361
2.0775
2.0858
2.092
2.007
1.8934
1.8937
1.8934
1.897
1.890
1.34066
1.345
1.3471
1.3411
4.18
4.188
3.16
3.1289
615.7
610.0
608
694
780.77
780.89
789.0
792.7
2
2711.6
2689.6
2664
2692.2
2
2.16
2.147
584
597
1.7415
997.94
997.94
988
PC2–NeC
P–NeC
P–Na
P–Mg
P–Al
P–Si
C145.08
K224.85
K28.0
K14.70
K27.4
K16.01
K12.2
K51.79G3.01
K50.8G3
K47.74
K47.2
K86.90
S–Be
K76.3
K116.99G2.51
K114G6
K116.26
K98.93
K104.1
K82.29G2.89
K81.4G2.8.3
K84.17
K85.8
K0.0306
K0.03
K0.335
K0.28
K74.69G1.79
K76.10
K71.0
K73.80
K88.91G14.10
S–B
K75.40
K87.63
K138.79G2.20
P–P
S–H
S–He
SC–He
S–Li
S–C
S–N
K130.99
K170.67G0.29
K173.6G3.5
K171.93
K164.6
K168.7
K110.90G5.02
1.7499
1.764
1.6092
1.6091
1.6100
1.53482
1.5349
1.5351
1.535
1.534
1.5398
1.4940
1.495
426
188.7
337.6
290.9
298
285.3
308
EGS
2
P1/2
3PK
1P
3P
3PK
4P
3PK
P
1 PC
g
P3/2
3PK
4P
65.80
1180.17
1180.17
1183
1285.15
1285.08
1290.1
1252
1284.2
1218.7
1219.1
2
P
1PC
2PC
1PC
2
P1/2
K113.5
S–O
K124.69G1.00
K123.66G0.29
K123.1
1.5058
1.48109
1.4810
1.489
1202.4
1149.2
1148.19
3PK
Refs.
[24]
[23]
[24]
[129] (T)
[CWB1] (T)
[23]
[24]
[114] (T)
[112] (T)
[99] (T)
[62] (T)
[113] (T)
[62] (T)
[203] (T)
[62] (T)
[203] (T)
[23]
[24]
[115] (T)
[203] (T)
[23]
[159]
[129] (T)
[170] (T)
[203] (T)
[23]
[24]
[93] (T)
[102] (T)
[31] (T)
[23]
[24]
[161] (T)
[171] (T)
[142] (T)
[185] (T)
[83] (T)
[175] (T)
[23]
[145] (T)
[51] (T)
[141]
[23]
[24]
[145] (T)
[108] (T)
[23]
[24]
[161] (T)
[23]
[24]
[93] (T)
[31] (T)
[99] (T)
[129] (T)
[23]
[24]
[73] (T)
[129] (T)
[23]
[24]
[31] (T)
(continued on next page)
30
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
S–F
BE (kcal/mol)
EBD (Å)
VF (cmK1)
K23.61
1.4919
1.493
1.60058
1152
1137
1.6025
1.5962
3.62
4.024
3.066
2.488
832
837.6
K81.91G1.20
EGS
2
P3/2
K80.8
S–Ne
S–Ne
S–Na
C
S–Mg
S–Al
S–Si
S–P
K0.139
K0.083
K216.64
K50.48
K61.34
K44.47
K55.92
K60G16
K53.50
K47.97
K89.29G1.89
K86G3
K93.17
K148.90
K148.05
K148.0
Cl–H
Cl–He
ClC–He
Cl–Li
Cl–Be
Cl–B
Cl–C
55.3
2.486
2.429
340
320.4
2.1425
2.142
2.15
2.029
2.029
2.0460
1.92926
1.917
1.9293
1.9454
526.47
428
539
617.1
617.12
593
749.64
4P
2
P
2P
1 PC
2 PC
1 PC
749.6
736.8
K106.12G1.91
K140G25
S–S
3 PK
K102.39
K101.65
K100.78
K101.0G1.0
K88.09
K100.5
K103.16
K102.2
K102.16
K100.55
K104.9
K105.5
K0.0848
K0.287
K0.526
K0.60
K111.62
K112.09G3.11
K113.25G2.5
K109.7
K92.81G2.20
K91.9G2.2
K94.55
K128.11
K118.0
K126.84
K125.48
K94.89G6.93
K95.47
Cl–N
K79.80G2.29
K58.5
1.897
1.92
1.9148
1.9056
1.8892
1.877
1.889
1.895
1.907
1.27455
1.2745
1.272
1.2820
1.279
1.2758
3.32
3.26
2.85
2.7698
2.077
2.02067
2.018
2.016
1.7
1.8019
1.71528
1.716
1.723
1.722
1.6450
1.6600
1.6512
1.6083
1.61071
1.638
379.1
733.5583
743.5
728.0
745
725.65
2
P
3 PK
g
725.668
727.6
2990.95
2990.9463
1 PC
2940
2992.6
2 PC
3P
3
P
89.70
642.95
662
664
841.3
831
840.29
839.12
815
866.72
849
875.1
827.0
827.96
809.8
2 PC
1P
2
P1/2
3 PK
Refs.
[161] (T)
[183] (T)
[23]
[73] (T)
[221]
[222] (T)
[224]
[185] (TE)
[62] (T)
[213]
[116] (T)
[145] (T)
[62] (T)
[23]
[146]
[145] (T)
[115] (T)
[23]
[24]
[161] (T)
[23]
[108] (T)
[24]
[129] (T)
[23]
[24]
[166]
[158]
[129] (T)
[161] (T)
[23]
[108] (T)
[24]
[102] (T)
[31] (T)
[23]
[24]
[108] (T)
[161] (T)
[31] (T)
[171] (T)
[142] (T)
[83] (T)
[83] (T)
[175] (T)
[108] (T)
[23]
[24]
[51] (T)
[23]
[24]
[161] (T)
[23]
[24]
[108] (T)
[99] (T)
[23]
[161] (T)
[24]
[24]
[23]
[153] (T)
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
31
Table 1 (continued)
BE (kcal/mol)
EBD (Å)
VF (cmK1)
Cl–P
K88.3G3.0
K99.16
K69.07G10.04
1.6141
1.56963
1.580
1.546
1.578
1.62831
1.6281
1.629
1.6430
1.613
1.639
3.40
3.49
2.954
2.3608
2.3606
2.385
2.3758
2.36079
2.19639
2.198
2.2211
2.13011
2.12983
2.12
2.115
2.058
2.058
2.063
2.0880
2.01461
827.1
853.8
840.9
780
Cl–Si
K64.6
K64.32
K61.6
K61.6G0.03
K62.9
K61.24
K60.3
K58.57
K59.03
K60.42
K59.9
K0.15
zK0.15
K143.09
K98.49G1.91
K98.5G3
K98.1
K91.55
K97.55
K78.30G0.50
K74.7G2
K72.41
K122.20G0.19
K117.1
K119.68
K118.07
K97.04
Molecule
Cl–O
Cl–F
Cl–Ne
Cl–NeC
Cl–Na
Cl–Mg
Cl–Al
K69.6
Cl–S
K66.20
K57.1G4.0
K47.5
Cl–Cl
K57.98
K60.22
K57.18
K55.8
K46.81
K57.42
Ar–H
K0.18
K73.56G1.15
K90.17
Ar–HC
Ar–He
Ar–He
C
Ar–Li
K0.93
K0.059
K0.090
K0.058
K0.018
K0.059
K0.59
K0.93
K0.74
K0.1215G34
K0.2039
2.046
2.039
2.037
786.15
786.34
776
788
101.7
366
366
P3/2
1PC
3P
1PC
357
462.12
447
481.30
481.30
468
535.60
535.89
533.5
507
551.38
577
537.4
536
1.980
1.988
1.9881
1.9878
2.015
2.000
2.006
1.281
3.62
1.283
580.29
559.7
563.3
559.71
3.47767
3.386
3.58
3.53
3.49
2.585
2.4284
2.62
4.888G15
4.917
2
2P
2.04
1.2929
1.280
EGS
2PC
1PC
2
P1/2
3PK
2
P
1PC
g
551.7
557.5
2828
2625
2PC
B2P
1PC
10.44
1PC
z120.3
159.73
10.262
2PC
2P
Refs.
[169] (T)
[23]
[76] (T)
[24]
[31] (T)
[23]
[24]
[57] (T)
[161] (T)
[108] (T)
[31] (T)
[214]
[70] (T)
[62] (T)
[23]
[24]
[31] (T)
[161] (T)
[154]
[23]
[24]
[161] (T)
[23]
[24]
[57] (T)
[108] (T)
[23]
[24]
[146]
[161] (T)
[23]
[24]
[153] (T)
[114] (T)
[112] (T)
[23]
[146]
[73] (T)
[137] (T)
[23]
[93] (T)
[24]
[31] (T)
[102] (T)
[52] (T)
[172]
[27] (TE)
[174]
[34]
[161] (T)
[172]
[23]
[28] (TE)
[38] (T)
[46] (T)
[40] (T)
[142] (T)
[117]
[175] (T)
[134]
[119]
[118] (T)
(continued on next page)
32
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
Table 1 (continued)
Molecule
Ar–LiC
Ar–BeC
ArC–Be
Ar–B
Ar–BC
Ar–C
Ar–CC
(Ar–C)
Ar–NC
C2
ArC–N
Ar–O
Ar–OC
Ar–F
BE (kcal/mol)
K2.64G0.11
K1.83
K2.001
K5.7
K7.72
K10.9
K13.14
K144.83
K0.29
K6.69
K7.2
K5.6
K0.344
K0.43
K20.6
K21.27
C65.97
K48.7
K49.24
K49.6
K54.42
zK0.24
K0.007
K15.68G0.46
K10.0
K0.761
K0.173
K0.183
Ar–FC
ArC–Si
ArC–P
Ar–S
K49.6
K49.11
K0.1337
K0.0830
K0.021
K1.8
K1.82
K0.1137
K0.111G0.005
K0.1193
K3.63
K4.14
K0.20
K0.18
K8.463G0.28
K0.844
K0.904
K3.225
K1.28G0.19
K0.380
K0.345
K0.515
K0.43G0.19
K1.47
K5.07
K1.072
K0.511
K148.81
K105.04
K0.388
ArC–S
K0.312
K89.50
Ar–Ne
ArC–Ne
Ar–Na
Ar–NaC
Ar–Mg
Ar–Al
Ar–AlC
Ar–Si
EBD (Å)
2.48G6
2.59
2.5965
2.383
2.25
2.104
2.1199
2.125
z3.5
2.437
2.590
2.427
3.21
2.059
2.036
1.725
1.836
1.863
1.837
1.868
3.45
3.4498
2.02G0.08
2.292
2.56
3.24
3.31
1.6208
1.637
1.6276
3.4914
3.682
3.63
2.41
2.45
4.991
4.991
2.780
2.71
4.56
4.658
2.39
3.630
3.635
2.823
VF (cmK1)
148
164
252
382
344
339.9
EGS
2
AP
1 PC
2 PC
2
78
112
31.82
302
304
638
507
515
3 PK
2
3.04
4.0G0.15
2.723
2.432
3.79
z3.8
3.97
2.981
P
3 PK
503.2
3
25
258
106
719.0
750
760
12.59
P
4 PK
2 PC
1 PC
1 PC
151
11.242
13.66
14.10
2 PC
2 PC
1 PC
19.78
217.57
36.9
38.1
126.56
3 PK
ã3P0
A3P0C
P
E3 C
2
3.79
3.79
3.5
P
1 PC
31.6
84.9
30
29.25
146.4
232.8
B
2PC
1 PC
3 PK
3P
3
125.2
P
P
4P
Refs.
[119]
[79] (T)
[118] (T)
[48] (T)
[205] (T)
[48] (T)
[161] (T)
[62] (T)
[219] (TE)
[99] (T)
[128] (TE)
[48] (T)
[207]
[216] (T)
[48] (T)
[193] (T)
[99] (T)
[48] (T)
[193] (T)
[217] (T)
[62] (T)
[70] (T)
[161] (T)
[120]
[48] (T)
[161] (T)
[140] (T)
[223]
[167]
[48] (T)
[161] (T)
[38] (T)
[46] (T)
[40] (T)
[48] (T)
[220]
[122]
[123]
[88] (T)
[135] (T)
[205] (T)
[176]
[177] (T)
[89] (T)
[124]
[124]
[124]
[23]
[121]
[126]
[152]
[125]
[121]
[98] (T)
[127]
[218] (TE)
[62] (T)
[62] (T)
[224]
[155]
[185] (T)
[62] (T)
(continued on next page)
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
33
Table 1 (continued)
Molecule
BE (kcal/mol)
EBD (Å)
VF (cmK1)
Ar–Cl
K0.37
K0.38
K40.5
K1.13G0.01
K0.242
K0.053
K0.264
K0.284
K0.1407
K0.209
K0.738
K42.89
K30.67
3.66
3.73
2.707
17.78
186.2547
ArC–Cl
Ar–Ar
Ar–ArC
3.759
3.93
3.82
3.7565
4.0257
3.9066
4.227
2.5419
EGS
triplet
1PC
16.3
25.6406
10.83
24.6676
222
2PC
Refs.
[131] (T)
[160]
[62] (T)
[23]
[192]
[40] (T)
[138] (T)
[26] (T)
[38] (T)
[44] (T)
[46] (T)
[161] (T)
[136]
Bond energy, BE; equilibrium bond distance, EBD; vibrational frequency, VF and electronic ground state, EGS. T, data come from theoretical calculations and
TE, theoretical and experimental data. Non-labeled references are experimental data.
3. Theory–experiment comparison
Several authors have commented on a lack of measurements of DM properties that can then be obtained by
calculations. Simons, Boldyrev, et al. [51,103,170,203]
carried out a series of calculations for some DMs that
include Li, Be, B, Na, Mg, Al, Si, and P atoms. Their results
show, in general, an excellent agreement with experimental
molecular data, except for N–Li where the BE (K20.0 kcal/
mol [51]) is different from the reported value (K34.4 kcal/
mol [158]). Results for Mg–Li present also some differences
between experimental BE data (K16.11 [23], K9.04 [144],
K3.80 [90] kcal/mol) and theoretical values (K4.15 kcal/
mol [186]). Thus, calculations are used to select the most
accurate data (K3.80 kcal/mol) since the VF (186 cmK1)
also agrees with the experimental value (190.0 cmK1) [90].
Similarly, theoretical BE for Al–Li (K23.3 kcal/mol [51])
is in better agreement with the experimental BE of Brock
et al. (K17.295 [97] kcal/mol) than with that of CRC
Handbook (K41.99 kcal/mol) [23].
Other researchers such as Mavridis et al. carried out
calculations for molecular ground and excited states at
different theoretical levels, namely BC, AlC [130]; PLi,
PNa [113]; ClN, ClP [153]; FN [169]; SiH [186]; and
LiHe [41]. Agreement between theory and experiment is
reasonable in most cases. On the other hand, Ornellas
et al. have systematically evaluated DM spectroscopic
constants and potential energy curves for Be–C [64],
Be–N [68], Si–B [105], Si–Al [109], Cl–S [137], S–O
[183], Be–H [184], F–Be [195,196] molecules at different
electronic states. Results are in good accord with
experiment.
A recent review has been carried out by Janoschek [161]
on several DM properties. Calculations were therein
performed using a DFT approach and B3LYP/cc-pvqz
level attaining a good experiment-theory agreement. The
average difference between calculated and experimental
properties are reported as DBEZ4.38 kcal/mol, DEBDZ
0.0125 Å, and DVFZ40 cmK1.
Extensive work have been also performed by Bauschlicher et al., that is N–N, N–O, O–O [39]; B–Li [58]; C–Li
[63]; Mg–O, Be–O [72]; Mg–C [91]; S–Li, S–Na, S–Mg,
S–Be [145]; Be–Li, Na–Be, Mg–Li, Mg–Na, Al–Be [162];
Al–B [201] to determine accurate spectroscopic constants
for ground and excited states. In addition, ground and
excited electron affinities of diatomic anions and neutral
DM molecules were studied by Kalcher et al. (P–Si, S–C,
S–N, S–Si, S–P, N–C, Si–N, P–C, P–O [129]; and Si–Mg,
C–Be, Mg–C, Si–Be [191]). Comparison with experimental
data shows fair agreement with theoretical results.
In general, there is an excellent correlation between
experimental and theoretical calculations. This is particularly important for weak bonding interactions or van der
Waals molecules where the determination of experimental
data is troublesome. However, in order to obtain accurate
molecular calculations, several computational approaches
such as post-Hartree-Fock methods, the use of polarization
functions, bond-centered functions, and base superposition
error (BSE) corrections [142,226–228] have to be
considered.
4. Molecular calculations
Although many reviews on DMs have been performed
[23,24,189,161], there is not as far as we know a complete
data set of BE, EBD, VF, and EGS for DMs for the first
three rows of the Periodic Table. This survey also presents
results of molecular calculations for DMs using a DFT
approach when theoretical and experimental data are not
available. Calculations have been carried out with the
Becke’s three-parameters hybrid functional [229] and the
inclusion of the Lee, Yang and Parr correlation functional
[230] (B3LYP) using a 6–311CG** basis set and the
Gaussian code [29].
Studied molecules comprise elements such as Be, B, Na,
Mg, Al, Si, P, and noble-gases. Our calculated results
compare well with other theoretical data. For example,
34
F. Ruette et al. / Journal of Molecular Structure: THEOCHEM 729 (2005) 19–37
calculations of the P–Mg molecule by Boldyrev and Simons
[203] at the QCISD(T)/6-311CG(2df) level give values of
BE, EBD, and VF (K12.2 kcal/mol, 2.546 Å, 308 cmK1)
that are comparable to ours (K16.01 kcal/mol, 2.575 Å,
285 cmK1, respectively). In a similar fashion, Simons et al.
[170] quotes Na–N properties (K17.76 kcal/mol, 2.284 Å,
379 cmK1) in fair agreement with our results (K16.11 kcal/
mol, 2.10 Å, 467 cm K1 ) [62]. On the other hand,
the unknown BE for Mg–N molecule has been estimated
at K7.36 kcal/mol. In addition, results for EBD and VF for
this molecule (1.93 Å, 625 cmK1) are similar to those
obtained by other theoretical method (1.929 Å, 627 cmK1)
[170].
Several calculations have been carried out for noble-gas
molecules even though these systems require a high
theoretical level; for example, the EBD for Ar–BeC have
been calculated at B3LYP/cc-pvqz level of density theory
by Janoschek [161] (2.12 Å) and at MP4(SDTQ)/
6-311G(2df,2pd)//MP2/6-31G(d,p) level by Frenking et al.
[48] (2.104 Å). Their results compare well with our results
of EBD (2.13 Å). The values of VF are also in acceptable
agreement (344 [161], 382 cmK1 [48]) with ours of
340 cmK1. Values of BE are referred to different dissociated
atoms of ArC and Be instead of BeC plus Ar, because this
system is unstable (repulsive potential) using this method.
Note that early work with the DFT approach [38,46] has
reported very reasonable results for diatomic rare-gas
molecules.
Other systems are also evaluated: ArC–N, ArC–Si,
C
Ne –O, NeC–N. In some cases, as mentioned above, a
good correlation with more sophisticated theoretical
methods is found. The calculated values of EBD and VF
for the ArC–N molecule (1.868 Å and 503 cmK1) compare
well with (1.863 Å and 515 cmK1) obtained by Wong and
Radom [193] and (1.836 Å and 507 cmK1) reported by
Frenking et al. [48]. Note that in those cases the comparison
is made only for EBD and VF because the molecules X–Y
(YZHe, Ne, Ar) dissociate to XCYC.
For the Ar–P system neither calculated nor experimental
data
P have been reported in the literature. The ground state
(3 ) of ArC-P system has thus been estimated here
(EBDZ2.432 Å, VFZ233 cmK1 and BEZK105.04 kcal/mol referred to the ArCCP separated atoms). In addition,
several molecules such as C–He, Mg–N, P–NeC, S–NeC,
Cl–NeC, ArC–S that have an incomplete set of properties
have also been calculated. In some cases, such as C–He, a
reasonable agreement of our results (K0.123 kcal/mol,
2.876 Å) with respect to other accurate theoretical methods
(K0.098 kcal/mol, 2.99 Å) [142] has been found. The
resulting calculated VF value is 59 cmK1.
Similarly, for the Mg–N molecule a BE of K7.36 kcal/
mol has been obtained for the ground state (2P), and results
for the DBD and VF (1.932 Å, 625 cmK1) agree with other
theoretical values (1.929 Å and
627 cmK1) [170]. For the
C
3P
P-Ne molecule in the ( ) state, values of 2.31 Å,
188.7 cmK1, K224.85 kcal/mol for EBD, VF and BE,
respectively, are computed; and 3.066
Å, 55.3 cmK1, and
C 4P
K216.64 kcal/mol
for the S–Ne
( ) molecule. For the
P
P
Cl–NeC(3 ) and ArC–S(4 ) molecules, we respectively
estimate 2.954 Å, 101.7 cmK1, K143.09 kcal/mol and
2.981 Å, 125.2 cmK1, K89.50 kcal/mol for the EBD, VF
and BE.
5. Conclusions and comments
a. Basic properties such as BE, EBD, VF, and EGS for all
DMs built up from atoms of H through Ar (171 molecules) have been compiled here, including both
experimental and theoretical data. This information is
useful for the parameterization and development of new
quantum methods based on parametric functionals.
b. Excited states of neutral molecules, cations, and anions,
and their corresponding electronic states would be
considered in a future review of diatomic molecules as
they may be valuable for more complete parameterizations associated to new functionals.
c. Relatively few calculations at DFT(B3LYP) using a
6–311CG** basis set have been carried out for
completion. Results are quite reasonable since this
methodology is able to reproduce results from experiment
and from other more sophisticated theoretical methods.
d. The inclusion of the DM ionization potential, dipole
moment, and electron affinity data may be also important
and can be used for upcoming reviews for the further
development of generalized parametric methods.
e. Comparison between experimental and theoretical data
confirms the reliability of theoretical calculations. In
many cases, theoretical data are the only source
available.
f. Selected theoretical calculations for van der Waals
molecules must include post-Hartree-Fock methods,
correlated functions, polarization functions, bond-centered functions and base superposition error (BSE)
corrections in order to obtain accurate results.
Acknowledgements
This research has also been sponsored by FONACIT,
Venezuela, under the G-9700667 contract. We thank a
referee’s comments; proof editor and Professor Claudio
Mendoza on the improvement of our text.
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