Absorption spectra for collinear (nonreactive) H3: Comparison between quantal and classical calculations

V. Engel, Zlatko Bacic, R. Schinke, M. Shapiro

Research output: Contribution to journalArticle

Abstract

Absorption spectra for the collinear (nonreactive) H+H2→ H3 #→H+H2 are calculated quantum mechanically, using the Siegbahn-Liu-Truhlar-Horowitz (SLTH) ab initio potential and a model H*3 surface as the ground and excited H 3 surface, respectively. They are compared to classical spectra previously computed by Mayne, Poirier, and Polanyi using the same potential energy surfaces [J. Chem. Phys. 80, 4025 (1984)]. The spectra are calculated at several collision energies and for both H+H2 (v=0) and H+H 2 (v=1). The quantal and classical spectra are shown to agree with respect to basic features and trends. Nevertheless, the two sets of spectra differ considerably in their overall appearance because of some purely quantum aspects of the H+H2 system.

Original languageEnglish (US)
Pages (from-to)4844-4849
Number of pages6
JournalThe Journal of chemical physics
Volume82
Issue number11
StatePublished - 1985

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Absorption spectra
absorption spectra
Potential energy surfaces
potential energy
trends
collisions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Absorption spectra for collinear (nonreactive) H3 : Comparison between quantal and classical calculations. / Engel, V.; Bacic, Zlatko; Schinke, R.; Shapiro, M.

In: The Journal of chemical physics, Vol. 82, No. 11, 1985, p. 4844-4849.

Research output: Contribution to journalArticle

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