A semiclassical hybrid approach to linear response functions for infrared spectroscopy
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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 language | English |
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Article number | 044004 |
Number of pages | 8 |
Journal | Physica Scripta |
Volume | 91 |
Issue number | 4 |
Publication status | Published - Apr 2016 |
Peer-reviewed | Yes |
External IDs
Scopus | 84964865786 |
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WOS | 000375598300016 |
Keywords
Keywords
- linear response, infrared spectroscopy, semiclassical initial value representation, semiclassical hybrid dynamics, anharmonic oscillator, INITIAL-VALUE REPRESENTATION, DYNAMICS, MECHANICS