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 language | English |
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Pages (from-to) | 187-190 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 142 |
Issue number | 3-4 |
DOIs | |
State | Published - Dec 11 1987 |