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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

138

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

234307

Kód UT WoS článku

000321012400016

EID výsledku v databázi Scopus

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