Theory and efficient computation of differential vibrational spectra

Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

We developed a general computational scheme for differential spectra on the basis of time correlation function and perturbation theory. The scheme provides a quite efficient route to evaluate small differential spectra by molecular dynamics simulation instead of the straightforward subtraction of two spectra. Applications of this scheme have demonstrated that the proposed route is accurate and far more efficient in several orders of magnitude. The present method enables us to analyze a variety of experimental differential spectra using molecular dynamics simulation.

Original languageEnglish
Article number144109
JournalJournal of Chemical Physics
Volume140
Issue number14
DOIs
Publication statusPublished - 2014 Apr 14
Externally publishedYes

ASJC Scopus subject areas

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

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