Molecular photoionisation calculations with numerical continuum wavefunctions: application to the hydrogen molecule
J A Richards; F P Larkins; J A Richards; Dept. of Chem., Monash Univ., Clayton, Vic., Australia; F P Larkins; Dept. of Chem., Monash Univ., Clayton, Vic., Australia
Журнал:
Journal of Physics B: Atomic and Molecular Physics
Дата:
1984-03-28
Аннотация:
A direct fully numerical method for the generation of molecular continuum wavefunctions is presented. The general approach represents a major extension of procedures which are well established for atomic systems. The 1 sigma <sub>g</sub> photoionisation cross section for the hydrogen molecule is reported using a relaxed Hartree-Fock potential for the molecular ion core determined from a (15s, 10p) uncontracted Gaussian bound-state calculation. Good agreement with experiment is reported to within 6 eV of threshold.
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