Theoretical study of vibronic coupling in the FCO2 radical

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895062" target="_blank" >RIV/60461373:22340/13:43895062 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2013.02.058" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2013.02.058</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2013.02.058" target="_blank" >10.1016/j.cplett.2013.02.058</a>

Result language
angličtina
Original language name
Theoretical study of vibronic coupling in the FCO2 radical
Original language description
A theoretical investigation of the vibronic interactions between the X B-2(2) and B (2)A(1) states has been performed in order to explain the unusually low nu(5) and nu(6) vibrational energies of the fluoroformyloxyl radical (FCO2). The coupling constants have been determined within the adiabatic quadratic approach (AP2) in the general framework of the model of Koppel, Domcke and Cederbaum. All Hamiltonian matrix elements have been parameterized with ab initio calculations carried out using either the EOMIP-CCSD or UHF-CCSD(T) method. The calculated nu(5) and nu(6) fundamental energies agree very well with the experimental value.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)