A semiclassical hybrid approach to linear response functions for infrared spectroscopy
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 044004 |
| Seitenumfang | 8 |
| Fachzeitschrift | Physica Scripta |
| Jahrgang | 91 |
| Ausgabenummer | 4 |
| Publikationsstatus | Veröffentlicht - Apr. 2016 |
| Peer-Review-Status | Ja |
Externe IDs
| Scopus | 84964865786 |
|---|---|
| WOS | 000375598300016 |
Schlagworte
Schlagwörter
- linear response, infrared spectroscopy, semiclassical initial value representation, semiclassical hybrid dynamics, anharmonic oscillator, INITIAL-VALUE REPRESENTATION, DYNAMICS, MECHANICS