Number of the records: 1
A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems
- 1.
SYSNO ASEP 0309605 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems Title Nová kvaziklasická metoda pro modelování vysoce rozlišených spekter polyatomických systémů Author(s) Kaprálová-Žďánská, Petra Ruth (UFCH-W) RID
Hanák, Filip (UOCHB-X)
Lazebníček, Jan (UOCHB-X)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 128, č. 15 (2008), , , 154316-1-15Number of pages 15 s. Language eng - English Country US - United States Keywords kinetic-energy spectroscopy ; autocorrelation function ; semiclassical theory Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects KJB100550501 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA203/06/0420 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000255228900037 DOI https://doi.org/10.1063/1.2901977 Annotation A new quasiclassical method for quantum autocorrelation functions based on the semiclassical limit in Wigner phase space has been derived. Unlike the existing quasiclassical method, the new method enables long-time simulations, thus making it possible to locate quantum spectral lines very precisely. The new method has been tested for a one-dimensional anharmonic oscillator fitted to the H-2 molecule and for a six-dimensional calculation of the Ar2I van der Waals cluster in adiabatic approximation. The obtained results compare well with the benchmark quantum-mechanical calculations and are also roughly comparable to the experimental Ar2I- zero-kinetic-energy photoelectron spectrum, which is available in the literature. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2009
Number of the records: 1