Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
Result 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.
Keywords
potential energy surfacevibronic stateswave function propagation
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Nonadiabatic Interactions between the Ground and Low-lying Excited Electronic States: Vibronic States of the Cl-HCl Complex.
Original language 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.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
LN00A032: Structure and dynamics of complex molecular systems and biomolecules
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
13
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
5974-5983
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2001