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Ab initio excited states calculations of Kr3+, probing semi-empirical modelling
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SYSNO ASEP 0328799 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio excited states calculations of Kr3+, probing semi-empirical modelling Title "Ab initio" výpočty excitovaných stavů Kr3+ : Ověření semi-empirických modelů Author(s) Milko, Petr (UFCH-W)
Kalus, R. (CZ)
Paidarová, Ivana (UFCH-W) RID, ORCID
Hrušák, Jan (UFCH-W) RID, ORCID
Gadéa, F. X. (FR)Source Title Theoretical Chemistry Accounts - ISSN 1432-881X
-, 23 June (2009), s. 25Number of pages 10 s. Publication form www - www Language eng - English Country DE - Germany Keywords cluster modelling ; rare gas ions ; ab initio potential energie ; evaporation energies Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA100400501 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000270436300003 DOI 10.1007/s00214-009-0595-z Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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