radius_vdw.m
- This function fetches the rdw radius, originally taken from below
- from 'A cartography of the van der Waals territories'
- Santiago Alvarez doi:10.1039/c3dt50599e
- rvdw 1,61 and 84-88 are made up....
Contents
Version
2.11
Contact
Please report problems/bugs to michael.holmboe@umu.se
Examples
- rvdw = radius_vdw({'O'})
- rvdw = radius_vdw('O')
function rvdw = radius_vdw(Atom_label) if ~iscell(Atom_label) Atom_label={Atom_label}; end rvdw={... 'H' 0.5834 1 'Hydrogen'; ... 'Hw' 0.5834 1 'Hydrogen'; ... 'HW1' 0.5834 1 'Hydrogen'; ... 'HW2' 0.5834 1 'Hydrogen'; ... 'He' 1.43 2 'Helium'; ... 'Li' 2.12 3 'Lithium'; ... 'Be' 1.98 4 'Beryllium'; ... 'B' 1.91 5 'Boron'; ... 'C' 1.77 6 'Carbon'; ... 'N' 1.66 7 'Nitrogen'; ... 'O' 1.50 8 'Oxygen'; ... 'OW' 1.50 8 'Oxygen';... 'F' 1.46 9 'Fluorine'; ... 'Ne' 1.58 10 'Neon'; ... 'Na' 2.50 11 'Sodium'; ... 'Mg' 2.51 12 'Magnesium'; ... 'Al' 2.25 13 'Aluminum'; ... 'Si' 2.19 14 'Silicon'; ... 'P' 1.90 15 'Phosphorus'; ... 'S' 1.89 16 'Sulfur'; ... 'Cl' 1.82 17 'Chlorine'; ... 'Ar' 1.83 18 'Argon'; ... 'K' 2.73 19 'Potassium'; ... 'Ca' 2.62 20 'Calcium'; ... 'Sc' 2.58 21 'Scandium'; ... 'Ti' 2.46 22 'Titanium'; ... 'V' 2.42 23 'Vanadium'; ... 'Cr' 2.45 24 'Chromium'; ... 'Mn' 2.45 25 'Manganese'; ... 'Fe' 2.45 26 'Iron'; ... 'Co' 2.40 27 'Cobalt'; ... 'Ni' 2.40 28 'Nickel'; ... 'Cu' 2.38 29 'Copper'; ... 'Zn' 2.39 30 'Zinc'; ... 'Ga' 2.32 31 'Gallium'; ... 'Ge' 2.29 32 'Germanium'; ... 'As' 1.88 33 'Arsenic'; ... 'Se' 1.82 34 'Selenium'; ... 'Br' 1.86 35 'Bromine'; ... 'Kr' 2.25 36 'Krypton'; ... 'Rb' 3.21 37 'Rubidium'; ... 'Sr' 2.84 38 'Strontium'; ... 'Y' 2.75 39 'Yttrium'; ... 'Zr' 2.52 40 'Zirconium'; ... 'Nb' 2.56 41 'Niobium'; ... 'Mo' 2.45 42 'Molybdenum'; ... 'Tc' 2.44 43 'Technetium'; ... 'Ru' 2.46 44 'Ruthenium'; ... 'Rh' 2.44 45 'Rhodium'; ... 'Pd' 2.15 46 'Palladium'; ... 'Ag' 2.53 47 'Silver'; ... 'Cd' 2.49 48 'Cadmium'; ... 'In' 2.43 49 'Indium'; ... 'Sn' 2.42 50 'Tin'; ... 'Sb' 2.45 51 'Antimony'; ... 'Te' 1.99 52 'Tellurium'; ... 'I' 2.04 53 'Iodine'; ... 'Xe' 2.06 54 'Xenon'; ... 'Cs' 3.48 55 'Cesium'; ... 'Ba' 3.03 56 'Barium'; ... 'La' 2.98 57 'Lanthanum'; ... 'Ce' 2.88 58 'Cerium'; ... 'Pr' 2.92 59 'Praseodymium'; ... 'Nd' 2.95 60 'Neodymium'; ... 'Pm' 2.92 61 'Promethium'; ... 'Sm' 2.90 62 'Samarium'; ... 'Eu' 2.87 63 'Europium'; ... 'Gd' 2.83 64 'Gadolinium'; ... 'Tb' 2.79 65 'Terbium'; ... 'Dy' 2.87 66 'Dysprosium'; ... 'Er' 2.83 68 'Erbium'; ... 'Tm' 2.79 69 'Thulium'; ... 'Yb' 2.80 70 'Ytterbium'; ... 'Lu' 2.74 71 'Lutetium'; ... 'Hf' 2.63 72 'Hafnium'; ... 'Ta' 2.53 73 'Tantalum'; ... 'W' 2.57 74 'Tungsten'; ... 'Re' 2.49 75 'Rhenium'; ... 'Ir' 2.41 77 'Iridium'; ... 'Pt' 2.29 78 'Platinum'; ... 'Au' 2.32 79 'Gold'; ... 'Hg' 2.45 80 'Mercury'; ... 'Tl' 2.47 81 'Thallium'; ... 'Pb' 2.60 82 'Lead'; ... 'Bi' 2.54 83 'Bismuth'; ... 'Po' 2.50 84 'Polonium'; ... 'At' 2.50 85 'Astatine'; ... 'Rn' 2.50 86 'Radon'; ... 'Fr' 2.50 87 'Francium'; ... 'Ra' 2.50 88 'Radium'; ... 'Ac' 2.80 89 'Actinium'; ... 'Th' 2.93 90 'Thorium'; ... 'Pa' 2.88 91 'Protactinium'; ... 'U' 2.71 92 'Uranium'; ... 'Np' 2.82 93 'Neptunium'; ... 'Pu' 2.81 94 'Plutonium'; ... 'Am' 2.83 95 'Americium'; ... 'Cm' 3.05 96 'Curium'; ... 'Bk' 3.40 97 'Berkelium'; ... 'Cf' 3.05 98 'Californium'; ... 'Es' 2.70 99 'Einsteinium'}; % 'Ho' 2.81 67 'Holmium'; ... % 'Os' 2.48 76 'Osmium'; ... ind=[];ind_array=[]; if iscell(Atom_label) && length(Atom_label) > 1 for i=1:length(Atom_label) ind=find(strncmpi(Atom_label(i),rvdw(:,1),2)); if numel(ind) == 0 ind=find(strncmpi(Atom_label(i),rvdw(:,1),1)); if numel(ind) == 0 disp('Could not find radii for') disp(Atom_label(i)) disp('setting vdw radii to 1.50 Å') ind = 11; end end ind_array=[ind_array ind(1)]; end ind=ind_array; elseif length(Atom_label) == 1 ind=find(strncmpi(Atom_label,rvdw(:,1),2)); if numel(ind) == 0 ind=find(strncmpi(Atom_label,rvdw(:,1),1)); if numel(ind) == 0 disp('Could not find radii for') disp(Atom_label) disp('setting vdw radii to 1.50 Å') ind = 11; else ind=ind(1); end end else disp('Could not find radii for') disp(Atom_label) disp('setting vdw radii to 1.50 Å') ind = 11; end rvdw = cell2mat(rvdw(ind,2));