Theory and efficient computation of differential vibrational spectra

Suguru Sakaguchi, Tatsuya Ishiyama, Akihiro Morita

研究成果: Article査読

9 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号144109
ジャーナルJournal of Chemical Physics
140
14
DOI
出版ステータスPublished - 2014 4月 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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