Ab initio excited states calculations of Kr3+, probing semi-empirical modelling
The result's identifiers
Result code in 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>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Ab initio excited states calculations of Kr3+, probing semi-empirical modelling
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/IAA100400501" target="_blank" >IAA100400501: dynamics of excited molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-2234
e-ISSN
—
Volume of the periodical
-
Issue of the periodical within the volume
23 June
Country of publishing house
DE - GERMANY
Number of pages
10
Pages from-to
—
UT code for WoS article
000270436300003
EID of the result in the Scopus database
—