About: Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.     Goto   Sponge   NotDistinct   Permalink

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Description
  • The Cl-HCl radical complex is investigated by a combination of accurate ab initio quantum chemical methods for the evaluation of the three lowest electronic potential energy surfaces and nonadiabatic couplings between them, and quantum evaluation of vibronic states using wave function propagation in imaginary time within a close coupling scheme. The sensitivity of the vibronic energies on the quality of the potential surfaces is clearly demonstrated.
  • The Cl-HCl radical complex is investigated by a combination of accurate ab initio quantum chemical methods for the evaluation of the three lowest electronic potential energy surfaces and nonadiabatic couplings between them, and quantum evaluation of vibronic states using wave function propagation in imaginary time within a close coupling scheme. The sensitivity of the vibronic energies on the quality of the potential surfaces is clearly demonstrated. (en)
Title
  • Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
  • Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex. (en)
skos:prefLabel
  • Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
  • Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex. (en)
skos:notation
  • RIV/61388955:_____/01:54010160!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany
  • 5974;5983
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 13
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 688919
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/01:54010160
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • potential energy surface; - vibronic states; - wave function propagation (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [12EFC7858876]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 115
http://linked.open...iv/tvurceVysledku
  • Jungwirth, Pavel
  • Nachtigall, Petr
  • Nachtigallová, Dana
  • Ždánská, Petra
http://linked.open...n/vavai/riv/zamer
issn
  • 0021-9606
number of pages
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