Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions

Bruce C. Garrett, Donald G. Truhlar

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

We present a canonical-ensemble version of the unified statistical model and we apply it to calculate classical-mechanical thermal-rate constants for 11 collinear reactions of the type A+BC→AB+C. The results are compared to accurate classical dynamics. The canonical unified statistical results are always more accurate than variational transition-state theory at high enough temperature, but in two cases they significantly overestimate the recrossing corrections at low and medium temperatures.

Original languageEnglish (US)
Pages (from-to)1853-1858
Number of pages6
JournalThe Journal of chemical physics
Volume76
Issue number4
DOIs
StatePublished - 1982

Fingerprint Dive into the research topics of 'Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions'. Together they form a unique fingerprint.

  • Cite this