Table 5.2 Multipole
moments and high-order
polarizabilities of CH 4 and N 2
(in a.u.)
Property
CH 4
N 2
[49]
Lit.
[49]
Lit.
Θ zz
0
2.4095
b
−1.11
−1.1258
a
Ω xyz
2.57
−7.69
b
0
−6.75
a
Φ zzzz
−7.75
−6.84
α xx
16.51
16.39
b
10.24
10.2351
a
α zz
16.51
16.39
b
14.97
14.8425
a
β xyz
−9.24
−8.31
b
0
γ xxxx
2096
2254
b
539
807
a
γ xxzz
771
800
b
319
322
a
γ zzzz
2096
2254
b
1102
1194
a
δ xyzzz
−7707
0
A x,yz
9.25
9.01
c
0
E x,xxx
−18.84
−18.9
c
−23.19
−23.42
a
E z,zzz
−18.84
−18.9
c
27.12
39.59
a
B xx,xx
−282.75
−256
b
−101.6
−126
a
B xx,zz
141.37
128
b
54.68
65
a
B xz,xz
−234.39
−219
b
−121.76
−124
a
B zz,zz
−282.75
−256
b
−200.28
−216
a
M xx,xyz
−219.18
0
M xy,xxz
−156.29
0
D x;yzzz
−59.42
e
-52.64
d
0
0
G xx,xxxx
927.78
412.60
G xx,xxzz
−463.89
−461.54
G xx,zzzz
321.88
386.67
G zz,zzzz
927.78
−876.96
G zz,xxxx
321.87
−328.91
G xy,xyzz
−205.75
−269.84
G xz,xxxz
102.87
440.50
G xz,xzzz
102.87
−590.50
N xxx,yz
947.66
0
N xxy,xz
1205.17
0
P xxy,xxy
13816
0
P xxy,yzz
−3272
0
P xyz,xyz
11558
0
P zzzzzz
14412
0
a Reference [56],
b
Reference [57],
c Reference [58],
d
Reference
[59],
e Calculated at the CCSD(T)/aug-cc-pVTZ level of theory
(not presented in Ref. [49])
5.2 First Hyperpolarizabilitiy of the CH 4 –N 2 van der Waals Complex
91