File: vdw_alvarez.py

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# flake8: noqa
""" Van der Waals radii in [A] taken from:
A cartography of the van der Waals territories
S. Alvarez, Dalton Trans., 2013, 42, 8617-8636
DOI: 10.1039/C3DT50599E
"""

import numpy as np

vdw_radii = np.array([
    np.nan,  # X
    1.2,  # H
    1.43,  # He [larger uncertainty]
    2.12,  # Li
    1.98,  # Be
    1.91,  # B
    1.77,  # C
    1.66,  # N
    1.5,  # O
    1.46,  # F
    1.58,  # Ne [larger uncertainty]
    2.5,  # Na
    2.51,  # Mg
    2.25,  # Al
    2.19,  # Si
    1.9,  # P
    1.89,  # S
    1.82,  # Cl
    1.83,  # Ar
    2.73,  # K
    2.62,  # Ca
    2.58,  # Sc
    2.46,  # Ti
    2.42,  # V
    2.45,  # Cr
    2.45,  # Mn
    2.44,  # Fe
    2.4,  # Co
    2.4,  # Ni
    2.38,  # Cu
    2.39,  # Zn
    2.32,  # Ga
    2.29,  # Ge
    1.88,  # As
    1.82,  # Se
    1.86,  # Br
    2.25,  # Kr
    3.21,  # Rb
    2.84,  # Sr
    2.75,  # Y
    2.52,  # Zr
    2.56,  # Nb
    2.45,  # Mo
    2.44,  # Tc
    2.46,  # Ru
    2.44,  # Rh
    2.15,  # Pd
    2.53,  # Ag
    2.49,  # Cd
    2.43,  # In
    2.42,  # Sn
    2.47,  # Sb
    1.99,  # Te
    2.04,  # I
    2.06,  # Xe
    3.48,  # Cs
    3.03,  # Ba
    2.98,  # La
    2.88,  # Ce
    2.92,  # Pr
    2.95,  # Nd
    np.nan,  # Pm
    2.9,  # Sm
    2.87,  # Eu
    2.83,  # Gd
    2.79,  # Tb
    2.87,  # Dy
    2.81,  # Ho
    2.83,  # Er
    2.79,  # Tm
    2.8,  # Yb
    2.74,  # Lu
    2.63,  # Hf
    2.53,  # Ta
    2.57,  # W
    2.49,  # Re
    2.48,  # Os
    2.41,  # Ir
    2.29,  # Pt
    2.32,  # Au
    2.45,  # Hg
    2.47,  # Tl
    2.6,  # Pb
    2.54,  # Bi
    np.nan,  # Po
    np.nan,  # At
    np.nan,  # Rn
    np.nan,  # Fr
    np.nan,  # Ra
    2.8,  # Ac [larger uncertainty]
    2.93,  # Th
    2.88,  # Pa [larger uncertainty]
    2.71,  # U
    2.82,  # Np
    2.81,  # Pu
    2.83,  # Am
    3.05,  # Cm [larger uncertainty]
    3.4,  # Bk [larger uncertainty]
    3.05,  # Cf [larger uncertainty]
    2.7,  # Es [larger uncertainty]
    np.nan,  # Fm
    np.nan,  # Md
    np.nan,  # No
    np.nan,  # Lr
])
vdw_radii.flags.writeable = False