Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00437114" target="_blank" >RIV/61388955:_____/11:00437114 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/qua.22666" target="_blank" >http://dx.doi.org/10.1002/qua.22666</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.22666" target="_blank" >10.1002/qua.22666</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra

Popis výsledku v původním jazyce

The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic ground state X (1)Sigma(+). The vibrational g factor g(v) exhibits a pronounced minimum near internuclear distance R = 3.65 x 10(-10) m; the derivative of electric dipolar moment and the nonadiabatic matrix element coupling the electronic ground state to the first electronically excited state exhibit extrema near the same location that is also near the avoided crossing of the curves for potential energy for the electronic ground state and excited state A (1)Sigma(+). The irreducible contribution g(r)(irr)(R) to the rotational g factor

Název v anglickém jazyce

Calculated Rotational and Vibrational g Factors of LiH X (1)Sigma(+) and Evaluation of Parameters in Radial Functions from Rotational and Vibration-Rotational Spectra

Popis výsledku anglicky

The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic ground state X (1)Sigma(+). The vibrational g factor g(v) exhibits a pronounced minimum near internuclear distance R = 3.65 x 10(-10) m; the derivative of electric dipolar moment and the nonadiabatic matrix element coupling the electronic ground state to the first electronically excited state exhibit extrema near the same location that is also near the avoided crossing of the curves for potential energy for the electronic ground state and excited state A (1)Sigma(+). The irreducible contribution g(r)(irr)(R) to the rotational g factor

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/IAA401870702" target="_blank" >IAA401870702: Struktura a termodynamika molekulárních klastrů ? strukturní přeměny v klastrech vody.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

—

Svazek periodika

111

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

17

Strana od-do

736-752

Kód UT WoS článku

000286684300002

EID výsledku v databázi Scopus

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