Bound and Low-Lying Quasi-Bound Rotation-Vibration Energy Levels of the Ground and First Excited Electronic States of HeH2+.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020122" target="_blank" >RIV/61388955:_____/02:54020122 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Bound and Low-Lying Quasi-Bound Rotation-Vibration Energy Levels of the Ground and First Excited Electronic States of HeH2+.

Popis výsledku v původním jazyce

Adiabatic potential energy surfaces are calculated for the ground and first excited electronic states of HeH2+ including their respective lowest dissociation limits: HeH2+((X) over tilde (2)A'') --> He(S-1) + H-2(+)((X) over tilde (2)Sigma(g)(+)) and HeH2+((A) over tilde (2)A) --> He+(S-2) + H-2((A) over tilde (1)Sigma(g)(+)). Using the Sutcliffe-Tennyson Hamiltonian for triatomic molecules, the energies of the rotation-vibration bound states are determined variationally and the energy positions and widths of low-lying quasi-bound resonance states are obtained applying the stabilization method. For the excited electronic state a number of resonances are predicted which have considerably long lifetimes and can therefore be expected to be important for adetailed description of the chemical reactivity of the HeH2+ ion. The positions of these resonance states are shown to coincide closely with the eigenvalues of an approximate Hamiltonian derived.

Název v anglickém jazyce

Bound and Low-Lying Quasi-Bound Rotation-Vibration Energy Levels of the Ground and First Excited Electronic States of HeH2+.

Popis výsledku anglicky

Adiabatic potential energy surfaces are calculated for the ground and first excited electronic states of HeH2+ including their respective lowest dissociation limits: HeH2+((X) over tilde (2)A'') --> He(S-1) + H-2(+)((X) over tilde (2)Sigma(g)(+)) and HeH2+((A) over tilde (2)A) --> He+(S-2) + H-2((A) over tilde (1)Sigma(g)(+)). Using the Sutcliffe-Tennyson Hamiltonian for triatomic molecules, the energies of the rotation-vibration bound states are determined variationally and the energy positions and widths of low-lying quasi-bound resonance states are obtained applying the stabilization method. For the excited electronic state a number of resonances are predicted which have considerably long lifetimes and can therefore be expected to be important for adetailed description of the chemical reactivity of the HeH2+ ion. The positions of these resonance states are shown to coincide closely with the eigenvalues of an approximate Hamiltonian derived.

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/LN00A032" target="_blank" >LN00A032: Struktura a dynamika komplexních molekulových systémů a biomolekul</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

2002

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

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Svazek periodika

276

Číslo periodika v rámci svazku

N/A

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

18

Strana od-do

225-242

Kód UT WoS článku

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EID výsledku v databázi Scopus

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