Basis Subroutines

For each of the twelve collision systems that can currently be treated by the Hibridon package, the channel list, channel energies, and coupling matrix elements of the potential are determined by an appropriate BASIS subroutine. This is done before the propagation is initiated. A specific description of these particular BASIS subroutines can be obtained by clicking the button for the following cases:

The appropriate BASIS (and SYSDAT subroutines are selected by the input parameter BASISTYP, whose value is the index of the following ordered list.

To print out the list of system dependent parameters, enter

where i is an integer ranging from 0 to 15, and 99. Then enter

The subsequent command

will print out a sample input file called Test.inp, which you can then examine

Basis Routines (click the buttons for a further description)

  1. A 1 Molecule and a Spherical Atom
    Ref. W. A. Lester, Jr., Meth. Comput. Phys. 10, 211 (1971).
  2. A 2 Molecule and a Spherical Atom
    Ref. M. H. Alexander, J. Chem. Phys. 76, 3637 (1982).
  3. A 2 Molecule and a Spherical Atom
    Ref. M. H. Alexander, J. Chem. Phys. 76, 5974 (1982); M. H. Alexander, Chem. Phys. 92, 337 (1985); G. C. Corey and M. H. Alexander, J. Chem. Phys. 85, 5652 (1986).
  4. A 1 molecule and a spherical atom
    Ref.D. G. Sauder, D. Patel-Misra, and P. J. Dagdigian, J. Chem. Phys. 91, 5316 (1989).
  5. A 2 molecule and a spherical atom
    Ref. B. Nizamov, P. J. Dagdigian, Y.-R. Tzeng, and M. H. Alexander, J. Chem. Phys. 115, 800 (2001).
  6. Collisional Mixing of 2 and 2 States of a Diatomic Molecule induced by a Spherical Atom
    Ref. M. H. Alexander and G. C. Corey, J. Chem. Phys. 84, 100 (1986); H.-J. Werner, B. Follmeg, M. H. Alexander, and D. Lemoine, ibid. 91, 5425 (1989).
  7. Collisions of a Molecule in a 1, 2, or 3 State with a Spherical Atom
    Ref. M. H. Alexander, J. Chem. Phys. 76, 5974 (1982); M. H. Alexander, Chem. Phys. 92, 337 (1985); G. C. Corey and M. H. Alexander, J. Chem. Phys. 85, 5652 (1986); D. Lemoine, G. C. Corey, M. H. Alexander, and J. Derouard, Chem. Phys. 118, 357 (1987).
  8. A Singlet Symmetric Top Molecule and a Spherical Atom
    Ref. S. Green, J. Chem. Phys. 64, 3463 (1976); 67, 816 (1979).
  9. A Singlet Asymmetric top and a Spherical Atom
    Ref. B. J. Garrison et al., J. Chem. Phys. 65, 2193 (1976); S. Green, J. Chem. Phys. 64, 3463 (1976); 67, 816 (1979).
  10. An Atom in a 1P and/or 3P state and a Spherical Atom
    Ref. B. Pouilly, T. Orlikowski, and M. H. Alexander, J. Phys. B 18, 1953 (1985); B. Pouilly and M. H. Alexander, J. Chem. Phys. 86, 4790 (1987); B. Pouilly, J.-M. Robbe, and M. H. Alexander, ibid. 91, 1658 (1989).
  11. Two 1 Diatomics
    Ref. S. Green, J. Chem. Phys. 62, 2271 (1975); A. E. DePristo and M. H. Alexander, ibid. 66, 1334 (1977); M. H. Alexander, ibid. 73, 5135 (1980).
  12. A Symmetric top and a Linear Molecule
    Ref. C. Rist, M. H. Alexander, and P. Valiron, J. Chem. Phys. 98, 4662 (1993).
  13. Collisions of an atom in a 2P state and an atom in a 2S electronic state
    Ref. M. H. Alexander, B. Pouilly, and T. Duhoo, J. Chem. Phys. 99, 1752 (1993).
  14. An atom in a 2P electronic state and a Homonuclear Diatomic
    Ref. M.-L. Dubernet and J. M. Hutson, J. Chem. Phys. 101, 1939 (1994).
  15. An atom in a 3P electronic state and a Homonuclear Diatomic
    Ref. M.-L. Dubernet and J. M. Hutson, J. Chem. Phys. 101, 1939 (1994).
  1. Setting the parameter BASISTYPE = 99 allows the user to define his own basis routine, in addition to the fifteen types enumerated above. For an example see the file hib41/src/pot/pot_ch3i.f
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