"255228900037" . "0021-9606" . . . "P(GA203/06/0420), P(KJB100550501), Z(AV0Z40400503), Z(AV0Z40550506)" . "RIV/61388955:_____/08:00309605" . . "Journal of Chemical Physics" . . "15"^^ . . . . . . "[B0A108210F33]" . "A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems" . "Nov\u00E1 kvaziklasick\u00E1 metoda pro modelov\u00E1n\u00ED vysoce rozli\u0161en\u00FDch spekter polyatomick\u00FDch syst\u00E9m\u016F"@cs . "Odvodili jsme novou kvaziklasickou metodu pro kvantov\u00E9 autokorela\u010Dn\u00ED funkce. Narozd\u00EDl od existuj\u00EDc\u00ED kvaziklasick\u00E9 metody umo\u017E\u0148uje nov\u00E1 metoda dlouhodob\u00E9 simulace a t\u00EDm i velmi p\u0159esnou lokalizaci kvantov\u00FDch spektr\u00E1ln\u00EDch \u010Dar. Novou metodu jsme testovali na jednodimenzion\u00E1ln\u00EDm anharmonick\u00E9m oscil\u00E1toru odpov\u00EDdaj\u00EDc\u00EDmu molekule H2 a na \u0161estidimenzion\u00ED simulaci van der Waalsova klastru Ar2I. Z\u00EDskan\u00E9 v\u00FDsledky se dob\u0159e shoduj\u00ED se srovn\u00E1vac\u00EDmi kvantov\u011B mechanick\u00FDmi v\u00FDpo\u010Dty a jsou tak\u00E9 p\u0159ibli\u017En\u011B srovnateln\u00E9 s experiment\u00E1ln\u00EDm fotoelektronov\u00FDm spektrem Ar2I- v dostupn\u00E9 literatu\u0159e."@cs . . "Han\u00E1k, Filip" . . "A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "Nov\u00E1 kvaziklasick\u00E1 metoda pro modelov\u00E1n\u00ED vysoce rozli\u0161en\u00FDch spekter polyatomick\u00FDch syst\u00E9m\u016F"@cs . "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." . "1"^^ . "kinetic-energy spectroscopy; autocorrelation function; semiclassical theory"@en . "128" . "Kapr\u00E1lov\u00E1-\u017D\u010F\u00E1nsk\u00E1, Petra" . "15" . . "3"^^ . "A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems"@en . "354308" . . "A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems"@en . . . "Lazebn\u00ED\u010Dek, Jan" . . . "RIV/61388955:_____/08:00309605!RIV09-AV0-61388955" . "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."@en . .