Theoretical explanation of the Low-Lying nu6 Vibrational fundamental of the~FSO3 radical

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895063" target="_blank" >RIV/60461373:22340/13:43895063 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4810800" target="_blank" >http://dx.doi.org/10.1063/1.4810800</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4810800" target="_blank" >10.1063/1.4810800</a>

Result language
angličtina
Original language name
Theoretical explanation of the Low-Lying nu6 Vibrational fundamental of the~FSO3 radical
Original language description
The first attempt for a theoretical explanation of the nu(6) fundamental energy levels of the fluorosulfate radical (FSO3) electronic ground state has been made. The vibronic interaction of the two lowest electronic states of the radical ((X) over tilde(2)A(2) and (A) over tilde E-2) has been taken into consideration in the basis of the linear vibronic coupling (LVC) approximation. The strengths of the intrastate and interstate vibronic couplings have been calculated within the framework of the Koppel,Domcke, and Cederbaum (KDC) model Hamiltonian. Already this simple KDC-LVC model provides the nu(6) fundamental energy, which is in very good agreement with the experimental results. From the inclusion of vibronic interactions such as the pseudo-Jahn-Teller and Jahn-Teller effects into the calculation of the fundamental energy of the nu(6) mode, it can be said that mainly the interstate coupling with the electronic excited state E causes the unexpectedly low fundamental energy nu(6) of
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)