1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
|
""" Van der Waals radii in [A] taken from
http://www.webelements.com/periodicity/van_der_waals_radius/
and the references given there.
Additional source 5 from http://de.wikipedia.org/wiki/Van-der-Waals-Radius
1. A. Bondi, J. Phys. Chem., 1964, 68, 441.
2. L. Pauling, The Nature of the Chemical Bond,
Cornell University Press, USA, 1945.
3. J.E. Huheey, E.A. Keiter, and R.L. Keiter in Inorganic Chemistry
Principles of Structure and Reactivity, 4th edition, HarperCollins,
New York, USA, 1993.W.W. Porterfield in Inorganic chemistry,
a unified approach, Addison Wesley Publishing Co.,
Reading Massachusetts, USA, 1984.
4. A.M. James and M.P. Lord in Macmillan's Chemical and Physical Data,
Macmillan, London, UK, 1992.
5. Manjeera Mantina, Adam C. Chamberlin, Rosendo Valero,
Christopher J. Cramer, Donald G. Truhlar Consistent van der Waals Radii
for the Whole Main Group. In J. Phys. Chem. A. 2009, 113, 5806–5812,
doi:10.1021/jp8111556
"""
import numpy as np
vdw_radii = np.array([
np.nan, # X
1.20, # H
1.40, # He [1]
1.82, # Li [1]
1.53, # Be [5]
1.92, # B [5]
1.70, # C [1]
1.55, # N [1]
1.52, # O [1]
1.47, # F [1]
1.54, # Ne [1]
2.27, # Na [1]
1.73, # Mg [1]
1.84, # Al [5]
2.10, # Si [1]
1.80, # P [1]
1.80, # S [1]
1.75, # Cl [1]
1.88, # Ar [1]
2.75, # K [1]
2.31, # Ca [5]
np.nan, # Sc
np.nan, # Ti
np.nan, # V
np.nan, # Cr
np.nan, # Mn
np.nan, # Fe
np.nan, # Co
1.63, # Ni [1]
1.40, # Cu [1]
1.39, # Zn [1]
1.87, # Ga [1]
2.11, # Ge [5]
1.85, # As [1]
1.90, # Se [1]
1.85, # Br [1]
2.02, # Kr [1]
3.03, # Rb [5]
2.49, # Sr [5]
np.nan, # Y
np.nan, # Zr
np.nan, # Nb
np.nan, # Mo
np.nan, # Tc
np.nan, # Ru
np.nan, # Rh
1.63, # Pd [1]
1.72, # Ag [1]
1.58, # Cd [1]
1.93, # In [1]
2.17, # Sn [1]
2.06, # Sb [5]
2.06, # Te [1]
1.98, # I [1]
2.16, # Xe [1]
3.43, # Cs [5]
2.49, # Ba [5]
np.nan, # La
np.nan, # Ce
np.nan, # Pr
np.nan, # Nd
np.nan, # Pm
np.nan, # Sm
np.nan, # Eu
np.nan, # Gd
np.nan, # Tb
np.nan, # Dy
np.nan, # Ho
np.nan, # Er
np.nan, # Tm
np.nan, # Yb
np.nan, # Lu
np.nan, # Hf
np.nan, # Ta
np.nan, # W
np.nan, # Re
np.nan, # Os
np.nan, # Ir
1.75, # Pt [1]
1.66, # Au [1]
1.55, # Hg [1]
1.96, # Tl [1]
2.02, # Pb [1]
2.07, # Bi [5]
1.97, # Po [5]
2.02, # At [5]
2.20, # Rn [5]
3.48, # Fr [5]
2.83, # Ra [5]
np.nan, # Ac
np.nan, # Th
np.nan, # Pa
1.86, # U [1]
np.nan, # Np
np.nan, # Pu
np.nan, # Am
np.nan, # Cm
np.nan, # Bk
np.nan, # Cf
np.nan, # Es
np.nan, # Fm
np.nan, # Md
np.nan, # No
np.nan]) # Lr
vdw_radii.flags.writeable = False
|
