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| Description
| - We have computed the vibrational spectrum of the helium ionized trimer He-3(+) using three different potential energy surfaces (D. T. Chang and G. L. Gellene, J. Chem. Phys. 119, 4694 (2003); E. Scifoni et al., ibid. 125, 164304 (2006); I. Paidarova et al., Chem. Phys. 342, 64 (2007)]. Differences in the details of these potential energy surfaces induce discrepancies between bound state energies of the order of 0.01 eV. The effects of the geometric phase induced by the conical intersection between the ground electronic potential energy surface and the first excited one are studied by computing vibrational spectra with and without this phase. The six lowest vibrational bound states are negligibly affected by the geometric phase. Indeed, they correspond to wavefunctions localized in the vicinity of the linear symmetric configurations and can be assigned well defined vibrational quantum numbers.
- We have computed the vibrational spectrum of the helium ionized trimer He-3(+) using three different potential energy surfaces (D. T. Chang and G. L. Gellene, J. Chem. Phys. 119, 4694 (2003); E. Scifoni et al., ibid. 125, 164304 (2006); I. Paidarova et al., Chem. Phys. 342, 64 (2007)]. Differences in the details of these potential energy surfaces induce discrepancies between bound state energies of the order of 0.01 eV. The effects of the geometric phase induced by the conical intersection between the ground electronic potential energy surface and the first excited one are studied by computing vibrational spectra with and without this phase. The six lowest vibrational bound states are negligibly affected by the geometric phase. Indeed, they correspond to wavefunctions localized in the vicinity of the linear symmetric configurations and can be assigned well defined vibrational quantum numbers. (en)
- Užití různých povrchů potenciální energie [D. T. Chang and G. L. Gellene, J. Chem. Phys. 119, 4694 2003 ; E. Scifoni et al., ibid. 125, 164304 2006 ; I. Paidarová et al., Chem. Phys. 342, 64 2007 ] pro výpočet vibračního spektra iontu He3+ vedlo ke zjištění, že rozdíly v detailech těchto hyperploch vedou k rozdílům v energiích řádově až 0.01 eV. Výpočty spekter s modely zahrnujícími a nezahrnujícími geometrickou fázi indukovanou kónickým křížením hyperploch základního a prvního excitovaného elektronického stavu ukázaly, že zatímco šest nejnižších vibračních stavů je vzhledem k jejich lokalizaci v blízkosti lineárně symetrických konfigurací ovlivněno jen zanedbatelně, energie vyšších nelokalizovaných vibračních stavů jsou započtením geometrické fáze posunuty přibližně o 0.005 eV. (cs)
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| Title
| - Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum
- Modelování klastrů He-N(+). II. Výpočty vibračního spektra He3+ (cs)
- Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum (en)
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| skos:prefLabel
| - Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum
- Modelování klastrů He-N(+). II. Výpočty vibračního spektra He3+ (cs)
- Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum (en)
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| skos:notation
| - RIV/61388955:_____/08:00309663!RIV09-AV0-61388955
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(GA203/04/2146), Z(AV0Z40400503)
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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:_____/08:00309663
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - potential energy surface; ab-initio calculation; near-infrared spectroscopy (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
| - Paidarová, Ivana
- Kalus, R.
- Karlický, F.
- Gadéa, F. X.
- Lepetit, B.
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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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