Theoretical Study of the First Electronic State of the FCO2 Radical

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897100" target="_blank" >RIV/60461373:22340/14:43897100 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp5046172" target="_blank" >http://dx.doi.org/10.1021/jp5046172</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp5046172" target="_blank" >10.1021/jp5046172</a>

Result language
angličtina
Original language name
Theoretical Study of the First Electronic State of the FCO2 Radical
Original language description
Following the successful results for the ground electronic state vibrational levels of the FCO2 radical, the same theoretical approach has been used for predictions of the vibrational levels of the first electronic excited state A (2)A2. This excited electronic state interacts vibronically with the fourth electronic excited state C (2)B1 by normal vibrational modes nu5 and nu6. The intrastate and interstate coupling constants have been determined within the adiabatic quadratic approach in the frameworkof the Koppler, Domcke, and Cederbaum model Hamiltonian. All ab initio calculations (optimization, potential energies, first and second derivatives) have been performed in two high-level methods (EOMIP-CCSD and UHF-CCSD(T)) using the CFOUR program package. The analytically determined vibronic constant for the nu5 mode has a value of 4061 cm(-1). This causes weak vibronic coupling, implying only the flattening of the potential energy curve, which is in contrast to a double-minimum for the
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
—

Project
<a href="/en/project/GAP206%2F10%2F2182" target="_blank" >GAP206/10/2182: Quadrupole Interactions as a Powerful Tool for the Conformational and Structural Analyses of Biochemically and Astrophysically Important Molecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)