Application of the modified additivity rule to the calculation of electron-impact ionization cross sections of complex molecules

H. Deutsch, K. Becker, R. Basner, M. Schmidt, T. D. Märk

Research output: Contribution to journalArticle

Abstract

This paper describes the application of the modified additivity rule (MAR) to the calculation of total (counting) electron-impact ionization cross sections of complex molecules with sum formulas of the form AxBy, AxByCz, and ApBsCtDu. The MAR incorporates weighting factors for the contributions to the molecular ionization cross section from the ionization cross sections of the constituent atoms, which depend explicitly on the atomic radii and the effective number of atomic electrons except for a few special cases (hydrides where the other constituent atom has a radius smaller than the radius of the H atom and species where both constituent atoms have radii smaller than the radius of the H atom), where the weighting factors depend only on the atomic radii ie., on geometric effects. A comprehensive comparison of the predictions of the modified additivity rule with available experimental data and with other theoretical predictions is presented.

Original languageEnglish (US)
Pages (from-to)8819-8826
Number of pages8
JournalJournal of Physical Chemistry A
Volume102
Issue number45
DOIs
StatePublished - Nov 5 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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