Tests of the quasiclassical trajectory cross-correlation moment method against accurate quantum dynamics for V-V energy transfer in HF-HF collisions

David W. Schwenke, Devarajan Thirumalai, Donald G. Truhlar, M. E. Coltrin

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

V-V energy transfer probabilities for breathing-sphere HF-HF collisions are calculated both by a quasiclassical trajectory moment analysis and by converged quantal close coupling calculations. The two methods agree within factors of 1.1-1.5 for transition probabilities greater than or equal to 0.17 and within factors of 1.9-9.5 for transition probabilities in the range 0.04-0.065, but only within factors of 5.1-82 for those in the range 0.0008-0.004 and within factors of 20-150 for those in the range 0.0002-0.0004.

Original languageEnglish (US)
Pages (from-to)3078-3083
Number of pages6
JournalThe Journal of chemical physics
Volume78
Issue number6
DOIs
StatePublished - Jan 1 1983

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