/usr/share/pyshared/ase/data/vdw.py is in python-ase 3.6.0.2515-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | # encoding: utf-8
""" Van der Waals radii in [A] taken from
http://www.webelements.com/periodicity/van_der_waals_radius/
and the references given there:
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.
additional source from: http://de.wikipedia.org/wiki/Van-der-Waals-Radius
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
|