Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F09%3A00328799" target="_blank" >RIV/61388955:_____/09:00328799 - 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

Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

Popis výsledku v původním jazyce

The accuracy of the diatomics-in-molecules (DIM) model for the krypton ionic trimer is examined in a series of ab initio calculations. In the C2v symmetry, the ground states of irreducible representations B2and A1 were calculated using partially spin restricted open-shell coupled cluster method with perturbative triple connections (RHF-RCCSD-T), the relativistic effective core potential (RECP) and an extended basis set of atomic orbitals. Internally contracted multireference configuration interaction method with the extended and restricted basis set was used to generate the potential energy surfaces (PESs) of the nine electronic states of Kr3+ corresponding to Kr(1S) + Kr(1S) + Kr+(2P) dissociation limit in a wide interval of nuclear geometries. The overall agreement of the accurate ab initio PESs and the diatomics-in molecules PESs confirms the quality of the DIM Hamiltonian for the Kr3+ clusters and justifies its use in dynamical and spectroscopic studies of the Krn+ clusters.

Název v anglickém jazyce

Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

Popis výsledku anglicky

The accuracy of the diatomics-in-molecules (DIM) model for the krypton ionic trimer is examined in a series of ab initio calculations. In the C2v symmetry, the ground states of irreducible representations B2and A1 were calculated using partially spin restricted open-shell coupled cluster method with perturbative triple connections (RHF-RCCSD-T), the relativistic effective core potential (RECP) and an extended basis set of atomic orbitals. Internally contracted multireference configuration interaction method with the extended and restricted basis set was used to generate the potential energy surfaces (PESs) of the nine electronic states of Kr3+ corresponding to Kr(1S) + Kr(1S) + Kr+(2P) dissociation limit in a wide interval of nuclear geometries. The overall agreement of the accurate ab initio PESs and the diatomics-in molecules PESs confirms the quality of the DIM Hamiltonian for the Kr3+ clusters and justifies its use in dynamical and spectroscopic studies of the Krn+ clusters.

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/IAA100400501" target="_blank" >IAA100400501: Dynamika excitovaných molekulárních systémů</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

2009

Kód důvěrnosti údajů

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

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-2234

e-ISSN

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Svazek periodika

-

Číslo periodika v rámci svazku

23 June

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

000270436300003

EID výsledku v databázi Scopus

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