Eigenmode analysis of vibrational and rotational energy relaxation in nonlinear systems

Kenneth Haug, Donald G Truhlar

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

We calculate the relaxation rate constant for a second-order system by eigenanalysis of a master equation that is linearized by expansion about equilibrium. The results are in excellent agreement with numerical integration of the nonlinear master equation even for cases where the second-order terms change the relaxation rate by over an order of magnitude, and the observed relaxation rate is 2-3 orders of magnitude larger than its value close to equilibrium. The eigenanalysis is more efficient than numerical integration and provides additional insights into the relaxation mechanisms.

Original languageEnglish (US)
Pages (from-to)3198-3201
Number of pages4
JournalJournal of Physical Chemistry
Volume89
Issue number15
DOIs
StatePublished - Jan 1 1985

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