photof

Photodissociation and Flag PHOTOF

The Hibridon^TM code can treat photodissociation (in a time-independent manner) as well as scattering. The former involves only a slight change in the asymptotic boundary conditions. In addition a separate subroutine GROUND must be included which determines the ground state (bound) wavefunction mutiplied by the transition dipole matrix projected onto the same channel basis used to expand the photofragment (scattering) wavefunction.

For a good reference see
D. E. Manolopoulos and M. H. Alexander, J. Chem. Phys. 97, 2527 (1992); M. H. Alexander, C. Rist, and D. E. Manolopoulos, ibid 97, 4836 (1992).

For more information examine the potential subroutine for the photodissociation of the CH₃I molecule

src/pot/pot_ch3i.f

as well as the flux and photodissociation examples

If PHOTOF = .FALSE., then inelastic scattering boundary conditions are assumed.

If PHOTOF = .TRUE., then photodissociation boundary conditions are assumed.

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