Theor Chem Acc (2015) 134:117
1 3
Table 2 Shape, volume, r ,
and r 2 , of AIM
Atom
Molecule
Shape
Volume
r
r 2
S o
x
S o
y
S o
z
Hydrogen
H
−
2
2.15
2.15
3.02
58.38
3.94
18.36
H − ion
2.35
2.35
2.35
54.59
4.83
16.61
LiH
1.21
1.21
1.08
6.65
1.88
4.11
H atom
1.00
1.00
1.00
4.20
1.50
3.01
H 2
0.88
0.88
0.68
2.19
1.22
2.00
B 2 H a
6
0.69
0.78
0.79
1.79
1.08
1.71
CH 4
0.80
0.80
0.65
1.76
1.11
1.71
CH 3 F
0.77
0.75
0.63
1.52
1.05
1.58
NH 3
0.75
0.59
0.82
1.51
1.05
1.57
HCl
0.76
0.76
0.58
1.42
0.97
1.51
HF
0.76
0.76
0.59
1.42
1.07
1.49
CH 3 Cl
0.75
0.72
0.61
1.39
1.00
1.46
C 2 H 2
0.76
0.76
0.56
1.36
0.98
1.47
H 2 O
0.77
0.72
0.56
1.29
0.99
1.42
B 2 H b
6
0.68
0.52
0.63
0.93
0.80
1.12
H
+
2
0.56
0.56
0.49
0.64
0.58
0.87
Lithium
Li atom
2.50
2.50
2.50
65.12
5.02
18.69
Li 2
2.52
2.52
2.07
54.99
4.82
16.96
LiCl
1.66
1.66
2.45
28.18
4.54
11.50
LiF
1.42
1.42
2.54
21.40
4.77
10.46
LiH
1.57
1.57
1.78
18.40
3.38
8.10
Li
+ ion
0.55
0.55
0.55
0.68
1.15
0.89
Boron
B atom
2.30
2.30
2.30
51.12
6.82
15.90
B 2 H 6
2.10
1.95
2.02
34.56
6.56
12.27
Carbon
C atom
2.15
2.15
2.15
41.57
7.16
13.85
C 2
2.17
2.17
1.83
36.08
6.91
12.77
CO
1.97
1.97
2.05
33.23
6.78
11.94
C 2 H 2
2.15
2.15
1.71
32.95
6.83
12.13
CH 3 F
1.85
1.85
2.01
28.79
6.75
10.87
CH 4
1.86
1.86
1.86
26.85
6.49
10.35
CH 3 Cl
1.77
1.77
1.74
22.86
5.99
9.30
Nitrogen
N atom
2.01
2.01
2.01
34.09
7.36
12.14
N 2
1.95
1.95
1.86
29.71
7.07
11.09
NH 3
1.80
1.80
2.19
29.69
7.27
11.26
Oxygen
O atom
1.93
1.93
1.93
30.28
7.62
11.22
H 2 O
2.10
1.91
1.71
28.68
7.30
10.35
O 2
1.92
1.92
1.77
27.36
7.43
10.51
CO
1.92
1.92
1.72
26.65
7.30
10.35
Fluorine
F − ion
2.28
2.28
2.28
49.38
9.91
15.54
F atom
1.85
1.85
1.85
26.53
7.79
10.27
HF
1.91
1.91
1.66
25.30
7.71
10.03
F 2
1.87
1.87
1.72
25.24
7.72
9.97
CH 3 F
1.86
1.86
1.66
24.10
7.54
9.68
LiF
1.80
1.80
1.65
22.32
7.07
9.18
ClF
1.79
1.79
1.57
21.02
7.09
8.86
65
Reprinted from the journal