c c c ################################################### c ## COPYRIGHT (C) 2012 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################## c ## ## c ## subroutine initatom -- setup atoms in periodic table ## c ## ## c ############################################################## c c c "initatom" sets the atomic symbol, standard atomic weight, c van der Waals radius and covalent radius for each element in c the periodic table c c literature references: c c J. Emsley, The Elements, 3rd Edition, Oxford University Press, c (1999) [relative atomic masses] c c J. Meija, T. B. Coplen, M. Berglund, W. A. Brand, P. De Bievre, c M. Groning, N. E. Holden, J. Irrgeher, R. D. Loss, T. Walczyk and c R. Prohaska, Atomic Weights of the Elements 2013, Pure and Applied c Chemistry, 88, 265-291 (2016) [standard atomic weights] c c A. Bondi, van der Waals Volumes and Radii, Journal of Physical c Chemistry, 68, 441-451 (1964) [original vdw radii; not used] c c S. Alvarez, "A Cartography of the van der Waals Territories", c Dalton Transactions, 42, 8617-8636 (2013) [vdw radii for most c elements 1-99] c c B. Cordero, V. Gomez. A. E. Platero-Prats, M. Reves, c J. Echeverria, E. Cremades, F. Barragan and S. Alverez, c "Covalent Radii Revisited", Dalton Transactions, 2832-2838 (2008) c [covalent radii for elements 1-96] c c P. Pyykko and M. Atsumi, "Molecular Single-Bond Covalent Radii c for Elements 1-118", Chemistry- A European Journal, 15, 187-197 c (2009) [covalent radii for elements 97-112] c c B. Fricke and J. T. Waber, "Atomic and Ionic Radii of Superheavy c Elements", Journal of Chemical Physics, 56, 3246-3248 (1972) c [atomic radii for elements 104-118] c c subroutine initatom use ptable implicit none integer i real*8 amas(maxele) real*8 vrad(maxele) real*8 crad(maxele) character*3 asym(maxele) c c atomic symbol for each element c data asym / 'H ', 'He ', 'Li ', 'Be ', 'B ', 'C ', 'N ', & 'O ', 'F ', 'Ne ', 'Na ', 'Mg ', 'Al ', 'Si ', & 'P ', 'S ', 'Cl ', 'Ar ', 'K ', 'Ca ', 'Sc ', & 'Ti ', 'V ', 'Cr ', 'Mn ', 'Fe ', 'Co ', 'Ni ', & 'Cu ', 'Zn ', 'Ga ', 'Ge ', 'As ', 'Se ', 'Br ', & 'Kr ', 'Rb ', 'Sr ', 'Y ', 'Zr ', 'Nb ', 'Mo ', & 'Tc ', 'Ru ', 'Rh ', 'Pd ', 'Ag ', 'Cd ', 'In ', & 'Sn ', 'Sb ', 'Te ', 'I ', 'Xe ', 'Cs ', 'Ba ', & 'La ', 'Ce ', 'Pr ', 'Nd ', 'Pm ', 'Sm ', 'Eu ', & 'Gd ', 'Tb ', 'Dy ', 'Ho ', 'Er ', 'Tm ', 'Yb ', & 'Lu ', 'Hf ', 'Ta ', 'W ', 'Re ', 'Os ', 'Ir ', & 'Pt ', 'Au ', 'Hg ', 'Tl ', 'Pb ', 'Bi ', 'Po ', & 'At ', 'Rn ', 'Fr ', 'Ra ', 'Ac ', 'Th ', 'Pa ', & 'U ', 'Np ', 'Pu ', 'Am ', 'Cm ', 'Bk ', 'Cf ', & 'Es ', 'Fm ', 'Md ', 'No ', 'Lr ', 'Rf ', 'Db ', & 'Sg ', 'Bh ', 'Hs ', 'Mt ', 'Ds ', 'Rg ', 'Cn ', & 'Nh ', 'Fl ', 'Mc ', 'Lv ', 'Ts ', 'Og ' / c c standard atomic weight for each element c data amas / 1.008d0, 4.003d0, 6.941d0, 9.012d0, 10.811d0, & 12.011d0, 14.007d0, 15.999d0, 18.998d0, 20.180d0, & 22.990d0, 24.305d0, 26.982d0, 28.086d0, 30.974d0, & 32.066d0, 35.453d0, 39.948d0, 39.098d0, 40.078d0, & 44.956d0, 47.867d0, 50.942d0, 51.996d0, 54.938d0, & 55.845d0, 58.933d0, 58.693d0, 63.546d0, 65.380d0, & 69.723d0, 72.630d0, 74.922d0, 78.971d0, 79.904d0, & 83.798d0, 85.468d0, 87.620d0, 88.906d0, 91.224d0, & 92.906d0, 95.950d0, 98.906d0, 101.070d0, 102.910d0, & 106.420d0, 107.870d0, 112.410d0, 114.820d0, 118.710d0, & 121.760d0, 127.600d0, 126.900d0, 131.290d0, 132.910d0, & 137.330d0, 138.910d0, 140.120d0, 140.910d0, 144.240d0, & 144.913d0, 150.360d0, 151.960d0, 157.250d0, 158.930d0, & 162.500d0, 164.930d0, 167.260d0, 168.930d0, 173.050d0, & 174.970d0, 178.490d0, 180.950d0, 183.840d0, 186.210d0, & 190.230d0, 192.220d0, 195.080d0, 196.970d0, 200.590d0, & 204.383d0, 207.200d0, 208.980d0, 208.982d0, 209.987d0, & 222.017d0, 223.020d0, 226.025d0, 227.027d0, 232.038d0, & 231.036d0, 238.029d0, 237.048d0, 244.064d0, 243.061d0, & 247.070d0, 247.070d0, 251.080d0, 252.083d0, 257.095d0, & 258.098d0, 259.101d0, 262.110d0, 267.122d0, 270.131d0, & 269.129d0, 270.133d0, 270.134d0, 278.156d0, 281.165d0, & 281.166d0, 285.177d0, 286.182d0, 290.192d0, 290.196d0, & 293.205d0, 294.211d0, 295.216d0 / c c van der Waals radius for each element (Angstroms) c data vrad / 1.20d0, 1.43d0, 2.12d0, 1.98d0, 1.91d0, 1.77d0, & 1.66d0, 1.50d0, 1.46d0, 1.58d0, 2.50d0, 2.51d0, & 2.25d0, 2.19d0, 1.90d0, 1.89d0, 1.82d0, 1.83d0, & 2.73d0, 2.62d0, 2.58d0, 2.46d0, 2.42d0, 2.45d0, & 2.45d0, 2.44d0, 2.40d0, 2.40d0, 2.38d0, 2.39d0, & 2.32d0, 2.29d0, 1.88d0, 1.82d0, 1.86d0, 2.25d0, & 3.21d0, 2.84d0, 2.75d0, 2.52d0, 2.56d0, 2.45d0, & 2.44d0, 2.46d0, 2.44d0, 2.15d0, 2.53d0, 2.49d0, & 2.43d0, 2.42d0, 2.47d0, 1.99d0, 2.04d0, 2.06d0, & 3.48d0, 3.03d0, 2.98d0, 2.88d0, 2.92d0, 2.95d0, & 2.90d0, 2.90d0, 2.87d0, 2.83d0, 2.79d0, 2.87d0, & 2.81d0, 2.83d0, 2.79d0, 2.80d0, 2.74d0, 2.63d0, & 2.53d0, 2.57d0, 2.49d0, 2.48d0, 2.41d0, 2.29d0, & 2.32d0, 2.45d0, 2.47d0, 2.60d0, 2.54d0, 2.93d0, & 2.88d0, 2.71d0, 2.82d0, 2.81d0, 2.80d0, 2.93d0, & 2.88d0, 2.71d0, 2.82d0, 2.81d0, 2.83d0, 3.05d0, & 3.40d0, 3.05d0, 2.70d0, 2.45d0, 2.46d0, 2.46d0, & 2.46d0, 1.49d0, 1.42d0, 1.36d0, 1.31d0, 1.26d0, & 1.22d0, 1.18d0, 1.14d0, 1.10d0, 1.31d0, 1.21d0, & 1.77d0, 1.51d0, 1.38d0, 1.31d0 / c c covalent radius for each element (Angstroms) c data crad / 0.31d0, 0.28d0, 1.28d0, 0.96d0, 0.84d0, 0.76d0, & 0.71d0, 0.66d0, 0.57d0, 0.58d0, 1.66d0, 1.41d0, & 1.21d0, 1.11d0, 1.07d0, 1.05d0, 1.02d0, 1.06d0, & 2.03d0, 1.76d0, 1.70d0, 1.60d0, 1.53d0, 1.39d0, & 1.39d0, 1.32d0, 1.26d0, 1.24d0, 1.32d0, 1.22d0, & 1.22d0, 1.20d0, 1.19d0, 1.20d0, 1.20d0, 1.16d0, & 2.20d0, 1.95d0, 1.90d0, 1.75d0, 1.64d0, 1.54d0, & 1.47d0, 1.46d0, 1.42d0, 1.39d0, 1.45d0, 1.44d0, & 1.42d0, 1.39d0, 1.39d0, 1.38d0, 1.39d0, 1.40d0, & 2.44d0, 2.15d0, 2.07d0, 2.04d0, 2.03d0, 2.01d0, & 1.99d0, 1.98d0, 1.98d0, 1.96d0, 1.94d0, 1.92d0, & 1.92d0, 1.89d0, 1.90d0, 1.87d0, 1.87d0, 1.75d0, & 1.70d0, 1.62d0, 1.51d0, 1.44d0, 1.41d0, 1.36d0, & 1.36d0, 1.32d0, 1.45d0, 1.46d0, 1.48d0, 1.40d0, & 1.50d0, 1.50d0, 2.60d0, 2.21d0, 2.15d0, 2.06d0, & 2.00d0, 1.96d0, 1.90d0, 1.87d0, 1.80d0, 1.69d0, & 1.68d0, 1.68d0, 1.65d0, 1.67d0, 1.73d0, 1.76d0, & 1.61d0, 1.57d0, 1.49d0, 1.43d0, 1.41d0, 1.34d0, & 1.29d0, 1.28d0, 1.21d0, 1.22d0, 1.36d0, 1.43d0, & 1.62d0, 1.75d0, 1.65d0, 1.57d0 / c c c set the symbol, weight and radii for each element c do i = 1, maxele atmass(i) = amas(i) elemnt(i) = asym(i) vdwrad(i) = vrad(i) covrad(i) = crad(i) end do return end