A new method for the calculation of photodissociation cross sections

Tamar Seideman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

A time-independent quantum mechanical approach to the calculation of photodissociation cross sections is developed. The method is based on the use of a discrete variable representation (DVR) and the application of absorbing boundary conditions (ABC). Both total photodissociation cross sections and partial cross sections (hence product state distributions) are obtained using the same basic technique, but the calculation is particularly efficient when only the former quantity is required. The method is applied to the photodissociation of HCl+ for which accurate potential energy curves and dipole moment functions are available, to the photodissociation of CICN which is a direct process, involving a single excited electronic state, and to the photodissociation of ICN which involves several strongly coupled excited electronic states. The applicability of the suggested scheme to a variety of other field-matter interaction processes is pointed out.

Original languageEnglish (US)
Pages (from-to)1989-1998
Number of pages10
JournalThe Journal of Chemical Physics
Volume98
Issue number3
DOIs
StatePublished - Jan 1 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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