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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)
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)
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)
skos:notation
  • RIV/61388955:_____/08:00309605!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/06/0420), P(KJB100550501), Z(AV0Z40400503), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 15
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 354308
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/08:00309605
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • kinetic-energy spectroscopy; autocorrelation function; semiclassical theory (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [B0A108210F33]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 128
http://linked.open...iv/tvurceVysledku
  • Kaprálová-Žďánská, Petra
  • Hanák, Filip
  • Lazebníček, Jan
http://linked.open...ain/vavai/riv/wos
  • 255228900037
http://linked.open...n/vavai/riv/zamer
issn
  • 0021-9606
number of pages
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