Classical trajectory calculation of the benzene overtone spectra

Da Hong Lu, William L. Hase

Research output: Contribution to journalArticle

81 Scopus citations

Abstract

A quasi-classical trajectory method is used to calculate line widths for CH(D) overtone states in benzene. The potential energy function used for the trajectories is derived in part from ab initio calculations. An important potential property is the attenuation of a CCH(D) bend force constant as the CH(D) bond is extended. The probability P(n,t) of populating the initially prepared overtone state |n〉 versus time is calculated for both CH and CD overtone states. All the CD states in C6D6 and the high-energy CH states in C6H6 decay nonexponentially. Absorption envelopes are determined from the Fourier transform of the square-root of the P(n,t) probabilities. The line widths vary from 30 to 110 cm-1 and are somewhat smaller for the CD overtones. Comparisons are made between the calculated and experimental line widths.

Original languageEnglish
Pages (from-to)3217-3225
Number of pages9
JournalJournal of physical chemistry
Volume92
Issue number11
DOIs
StatePublished - 1988

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