Formulation of the double differential and other cross-sections for the ClHCl- photodetachment process

Gabriel G. Balint-Kurti, George C Schatz

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The theory of dissociative photodetachment of closed-shell linear triatomic molecular ions is developed with emphasis on ClHCl-. The electronic states are described using a valence bond method, and the detachment process is assumed to be direct, and to produce a scattered electron in either an s or d type continuum orbital. The neutral ClHCl is assumed to be produced in either a 2Σ or a 2Π state, and its dissociation dynamics includes full coupling between electronic, vibrational, rotational and fine-structure states, and the possibility of dissociation into more than one product arrangement. A completely general expression for the electronic transition moment is used, and Franck-Condon approximations are not invoked. Simplifications to the rigorous expression for the double differential cross-section for dissociative photodetachment are considered, leading to an expression for the degeneracy averaged integral cross-section (summed over all magnetic quantum numbers) that is amenable to explicit evaluation based on wavefunctions from reactive scattering calculations.

Original languageEnglish
Pages (from-to)755-764
Number of pages10
JournalJournal of the Chemical Society - Faraday Transactions
Volume93
Issue number5
Publication statusPublished - Mar 7 1997

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photodetachment
formulations
cross sections
Electronic states
Wave functions
electronics
dissociation
Scattering
Ions
molecular ions
simplification
detachment
quantum numbers
Electrons
fine structure
continuums
valence
moments
orbitals
evaluation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Formulation of the double differential and other cross-sections for the ClHCl- photodetachment process. / Balint-Kurti, Gabriel G.; Schatz, George C.

In: Journal of the Chemical Society - Faraday Transactions, Vol. 93, No. 5, 07.03.1997, p. 755-764.

Research output: Contribution to journalArticle

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