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Quasiclassical trajectory calculations of collisional energy transfer: the methyl internal rotor in ethane

journal contribution
posted on 1999-01-01, 00:00 authored by A Linhananta, Kieran LimKieran Lim
Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited ethane in neon bath gas are reported. The presence of the torsional mode about the C-C bond significantly enhances energy transfer. In the first collision, V --> R, torsion energy flow is observed. Evidence from this and other work indicates that V, torsion --> torsion, T energy flow will occur in subsequent collisions, in which the torsional mode acts as a "'gateway'' for collisional energy transfer. This torsional effect explains why toluene has much larger experimental collision energy transfer values than benzene. Future calculations involving alkanes and other flexible molecules must include torsional potential terms to obtain the correct qualitative and quantitative behaviour.

History

Journal

Physical chemistry chemical physics

Volume

1

Issue

15

Pagination

3467 - 3472

Publisher

Royal Society of Chemistry

Publication classification

CN.1 Other journal article