Table 4.1 Calculated polarizabilities (in a.u.) of C 2 H 4 –C 2 H 4 complex at the CCSD(T)/
aug-cc-pVTZ level of theory with the BSSE correction
R, Å
Config.
α xx
α yy
α zz
Config.
α xx
α yy
α zz
3.5
1
40.12
43.43
90.02
7
46.25
52.18
62.13
4
41.32
45.62
80.91
47.25
53.23
61.35
4.5
42.32
47.24
77.41
47.97
54.04
60.56
5
42.91
48.16
75.23
48.47
54.61
59.78
5.5
43.25
48.67
73.56
48.82
55.01
59.23
6
43.49
49.02
72.35
49.06
55.29
58.62
7
43.80
49.45
70.89
49.38
55.65
57.63
8
43.96
49.68
70.11
49.56
55.86
57.18
9
44.06
49.81
69.66
49.66
55.99
56.91
10
44.12
49.89
69.38
49.73
56.07
56.75
3.5
2
52.31
52.31
54.84
8
42.68
42.68
87.36
4
53.38
53.38
54.18
43.85
43.85
80.15
4.5
54.12
54.12
53.33
44.74
44.74
76.90
5
54.65
54.65
52.57
45.37
45.37
74.85
5.5
55.02
55.02
51.97
45.80
45.80
73.30
6
55.30
55.30
51.52
46.10
46.10
72.15
7
55.65
55.65
50.95
46.46
46.46
70.71
8
55.86
55.86
50.62
46.65
46.65
69.93
9
55.98
55.98
50.41
46.76
46.76
69.48
10
56.07
56.07
50.28
46.83
46.83
69.20
3.5
3
47.23
63.34
46.88
9
51.79
43.12
67.98
4
47.94
64.67
46.79
52.99
44.28
66.08
4.5
48.43
65.61
46.45
53.85
45.05
64.56
5
48.78
66.28
46.02
54.47
45.58
63.30
5.5
49.03
66.76
45.62
54.90
45.93
62.33
6
49.21
67.11
45.30
55.21
46.18
61.61
7
49.45
67.58
44.87
55.61
46.49
60.70
8
49.60
67.86
44.62
55.84
46.67
60.20
9
49.69
68.04
44.47
55.97
46.77
59.90
10
49.75
68.15
44.37
56.06
46.84
59.72
3.5
4
55.52
55.52
46.90
10
53.34
40.72
69.88
4
56.47
56.47
46.78
55.02
41.66
66.97
4.5
57.14
57.14
46.44
56.21
42.35
64.9
5
57.62
57.62
46.01
57.00
42.83
63.49
5.5
57.96
57.96
45.61
57.55
43.15
62.39
6
58.21
58.21
45.30
57.92
43.38
61.62
7
58.55
58.55
44.87
58.40
43.65
60.69
8
58.75
58.75
44.62
58.67
43.80
60.20
9
58.88
58.88
44.47
58.83
43.89
59.90
(continued)
4.2 Polarizabilities of van der Waals Complexes
75