Coverage for /builds/ase/ase/ase/data/vdw.py: 100.00%

1# fmt: off 

2 

3""" Van der Waals radii in [A] taken from 

4http://www.webelements.com/periodicity/van_der_waals_radius/ 

5and the references given there. 

6Additional source 5 from http://de.wikipedia.org/wiki/Van-der-Waals-Radius 

7 

81. A. Bondi, J. Phys. Chem., 1964, 68, 441. 

9 

102. L. Pauling, The Nature of the Chemical Bond, 

11 Cornell University Press, USA, 1945. 

12 

133. J.E. Huheey, E.A. Keiter, and R.L. Keiter in Inorganic Chemistry 

14 Principles of Structure and Reactivity, 4th edition, HarperCollins, 

15 New York, USA, 1993.W.W. Porterfield in Inorganic chemistry, 

16 a unified approach, Addison Wesley Publishing Co., 

17 Reading Massachusetts, USA, 1984. 

18 

194. A.M. James and M.P. Lord in Macmillan's Chemical and Physical Data, 

20 Macmillan, London, UK, 1992. 

21 

225. Manjeera Mantina, Adam C. Chamberlin, Rosendo Valero, 

23 Christopher J. Cramer, Donald G. Truhlar Consistent van der Waals Radii 

24 for the Whole Main Group. In J. Phys. Chem. A. 2009, 113, 5806–5812, 

25 doi:10.1021/jp8111556 

26 

27""" 

28 

29import numpy as np 

30 

31vdw_radii = np.array([ 

32 np.nan, # X 

33 1.20, # H 

34 1.40, # He [1] 

35 1.82, # Li [1] 

36 1.53, # Be [5] 

37 1.92, # B [5] 

38 1.70, # C [1] 

39 1.55, # N [1] 

40 1.52, # O [1] 

41 1.47, # F [1] 

42 1.54, # Ne [1] 

43 2.27, # Na [1] 

44 1.73, # Mg [1] 

45 1.84, # Al [5] 

46 2.10, # Si [1] 

47 1.80, # P [1] 

48 1.80, # S [1] 

49 1.75, # Cl [1] 

50 1.88, # Ar [1] 

51 2.75, # K [1] 

52 2.31, # Ca [5] 

53 np.nan, # Sc 

54 np.nan, # Ti 

55 np.nan, # V 

56 np.nan, # Cr 

57 np.nan, # Mn 

58 np.nan, # Fe 

59 np.nan, # Co 

60 1.63, # Ni [1] 

61 1.40, # Cu [1] 

62 1.39, # Zn [1] 

63 1.87, # Ga [1] 

64 2.11, # Ge [5] 

65 1.85, # As [1] 

66 1.90, # Se [1] 

67 1.85, # Br [1] 

68 2.02, # Kr [1] 

69 3.03, # Rb [5] 

70 2.49, # Sr [5] 

71 np.nan, # Y 

72 np.nan, # Zr 

73 np.nan, # Nb 

74 np.nan, # Mo 

75 np.nan, # Tc 

76 np.nan, # Ru 

77 np.nan, # Rh 

78 1.63, # Pd [1] 

79 1.72, # Ag [1] 

80 1.58, # Cd [1] 

81 1.93, # In [1] 

82 2.17, # Sn [1] 

83 2.06, # Sb [5] 

84 2.06, # Te [1] 

85 1.98, # I [1] 

86 2.16, # Xe [1] 

87 3.43, # Cs [5] 

88 2.49, # Ba [5] 

89 np.nan, # La 

90 np.nan, # Ce 

91 np.nan, # Pr 

92 np.nan, # Nd 

93 np.nan, # Pm 

94 np.nan, # Sm 

95 np.nan, # Eu 

96 np.nan, # Gd 

97 np.nan, # Tb 

98 np.nan, # Dy 

99 np.nan, # Ho 

100 np.nan, # Er 

101 np.nan, # Tm 

102 np.nan, # Yb 

103 np.nan, # Lu 

104 np.nan, # Hf 

105 np.nan, # Ta 

106 np.nan, # W 

107 np.nan, # Re 

108 np.nan, # Os 

109 np.nan, # Ir 

110 1.75, # Pt [1] 

111 1.66, # Au [1] 

112 1.55, # Hg [1] 

113 1.96, # Tl [1] 

114 2.02, # Pb [1] 

115 2.07, # Bi [5] 

116 1.97, # Po [5] 

117 2.02, # At [5] 

118 2.20, # Rn [5] 

119 3.48, # Fr [5] 

120 2.83, # Ra [5] 

121 np.nan, # Ac 

122 np.nan, # Th 

123 np.nan, # Pa 

124 1.86, # U [1] 

125 np.nan, # Np 

126 np.nan, # Pu 

127 np.nan, # Am 

128 np.nan, # Cm 

129 np.nan, # Bk 

130 np.nan, # Cf 

131 np.nan, # Es 

132 np.nan, # Fm 

133 np.nan, # Md 

134 np.nan, # No 

135 np.nan]) # Lr 

136vdw_radii.flags.writeable = False