Quasiclassical trajectory study of the n = 3 overtone state of benzene

Da Hong Lu, William L. Hase

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Abstract

A benzene fragment HC3/DC3 is used as a model for benzene in a quasiclassical trajectory study of the intramolecular decay of the n=3 overtone. The calculated linewidth (fwhm) for the CH overtone is ≈ 4 cm-1 and that for CD <1 cm-1. This trajectory result for the n=3 CH overtone is in excellent agreement with experimental results for the n=3 overtone of rotationally cold C6H6.

Original languageEnglish
Pages (from-to)187-190
Number of pages4
JournalChemical Physics Letters
Volume142
Issue number3-4
DOIs
StatePublished - Dec 11 1987

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