A mixed momentum-position space representation to study quantum vibrational energy transfer

Sami Mitra, Steven D. Schwartz

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

In this paper we describe a new technique that enables us to study vibrational energy transfer in linear hydrocarbon chains significantly more efficiently than by earlier approaches. The principal feature of our method is that the conjugate momentum operators that appear in the coupling terms in the Hamiltonian for the system are projected in the complete set of momentum states of the bonds. This allows us to express the expectation values of the time evolution operator in various energy eigenstates as one-dimensional momentum integrals which can be performed very rapidly and stored. All survival probabilities can then be expressed in terms of these stored integrals. We have evaluated the survival probability for HC2 and HC6 for up to eight time steps. Finally, we indicate how our approach may be extended to more general coupling terms.

Original languageEnglish (US)
Pages (from-to)7539-7544
Number of pages6
JournalJournal of Chemical Physics
Volume104
Issue number19
DOIs
StatePublished - Jan 1 1996
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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