A semiclassical hybrid approach to linear response functions for infrared spectroscopy

Research output: Contribution to journalResearch articleContributedpeer-review

Abstract

Based on the integral representation of the semiclassical propagator of Herman and Kluk (HK), and in the limit of high temperatures, we formulate a hybrid expression for the correlation function of infrared spectroscopy. This is achieved by performing a partial linearization inside the integral over the difference of phase space variables that occurs after a twofold application of the HK propagator. A numerical case study for a coupled anharmonic oscillator shows that already for a total number of only two degrees of freedom, one of which is treated in the simplified manner, a substantial reduction of the numerical effort is achieved.

Details

Original languageEnglish
Article number044004
Number of pages8
JournalPhysica Scripta
Volume91
Issue number4
Publication statusPublished - Apr 2016
Peer-reviewedYes

External IDs

Scopus 84964865786
WOS 000375598300016

Keywords

Keywords

  • linear response, infrared spectroscopy, semiclassical initial value representation, semiclassical hybrid dynamics, anharmonic oscillator, INITIAL-VALUE REPRESENTATION, DYNAMICS, MECHANICS