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rdf:type
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Description
| - Odvodili jsme novou kvaziklasickou metodu pro kvantové autokorelační funkce. Narozdíl od existující kvaziklasické metody umožňuje nová metoda dlouhodobé simulace a tím i velmi přesnou lokalizaci kvantových spektrálních čar. Novou metodu jsme testovali na jednodimenzionálním anharmonickém oscilátoru odpovídajícímu molekule H2 a na šestidimenzioní simulaci van der Waalsova klastru Ar2I. Získané výsledky se dobře shodují se srovnávacími kvantově mechanickými výpočty a jsou také přibližně srovnatelné s experimentálním fotoelektronovým spektrem Ar2I- v dostupné literatuře. (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.
- 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)
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Title
| - A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems
- Nová kvaziklasická metoda pro modelování vysoce rozlišených spekter polyatomických systémů (cs)
- A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems (en)
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skos:prefLabel
| - A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems
- Nová kvaziklasická metoda pro modelování vysoce rozlišených spekter polyatomických systémů (cs)
- A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems (en)
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skos:notation
| - RIV/61388955:_____/08:00309605!RIV09-AV0-61388955
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/06/0420), P(KJB100550501), Z(AV0Z40400503), Z(AV0Z40550506)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/08:00309605
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - kinetic-energy spectroscopy; autocorrelation function; semiclassical theory (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Physics
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Kaprálová-Žďánská, Petra
- Hanák, Filip
- Lazebníček, Jan
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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