Spectral effects of ultrafast barrier crossing in a two well potential

Hubert Stassen, Shmuel Weiss

Research output: Contribution to journalArticlepeer-review

Abstract

MD simulations for a triatomic molecule, in Ar solution, where the central atom moves in a double well potential were performed. The IR spectra of the molecules gave clear evidence of the effect of increasing barrier to the reaction: at low barrier height the signals of the two isomers are merged together and then separate increasingly as the barrier height is increased. The spectra could be fitted by Bloch lineshapes but the parameters obtained in this way were not sufficiently well defined to be of value. Barriers estimated from the temperature dependence of the lifetimes agreed well with those obtained from the bare potential indicating effective shielding of the reaction coordinate from the solvent.

Original languageEnglish
Pages (from-to)185-197
Number of pages13
JournalJournal of Molecular Liquids
Volume62
Issue number1-3
DOIs
StatePublished - 1 Jan 1994
Externally publishedYes

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