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State-of-the-art Correlated ab initio Potential Energy Curves for Heavy Rare Gas Dimers: Ar2, Kr2 and Xe2
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SYSNO ASEP 0181673 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title State-of-the-art Correlated ab initio Potential Energy Curves for Heavy Rare Gas Dimers: Ar2, Kr2 and Xe2 Author(s) Slavíček, Petr (UFCH-W) RID
Kalus, R. (CZ)
Paška, P. (CZ)
Odvárková, I. (CZ)
Hobza, Pavel (UFCH-W)
Malijevský, A. (CZ)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 119, č. 4 (2003), s. 2102-2119Number of pages 18 s. Language eng - English Country US - United States Keywords density functional theory ; ultraviolet-laser spectroscopy ; acid base-pairs Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4040901 - UFCH-W Annotation Characteristics of the heavy rare gas dimers (Ar-2,Kr-2,Xe-2) have been studied by correlated ab initio calculations. All-electron CCSD(T) calculations were performed for Ar and Kr dimers, and calculations with relativistic effective core potentials were performed for Kr and Xe dimers. Extended basis sets (aug-cc-pVXZ, X=D, T, Q, 5, 6) were combined with bond functions (spd, spdfg). The use of bond functions significantly improves the basis set convergence. For the argon dimer, we have included also a CCSDT correction yielding a higher quality potential energy curve. This correction has been calculated using aug-cc-pVTZ+spd basis set. All possible sources of errors have been analyzed for the argon dimer [basis set saturation, correlation contributions going beyond CCSD(T) method, effect of core corrections and relativistic corrections]. In the case of the Ar dimer, the highest level of theory reproduces the semiempirical stabilization energy within 1.3 cm(-1). Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2004
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