0181673 - UFCH-W 20030100 RIV US eng J - Journal Article
Slavíček, Petr - Kalus, R. - Paška, P. - Odvárková, I. - Hobza, Pavel - Malijevský, A.
State-of-the-art Correlated ab initio Potential Energy Curves for Heavy Rare Gas Dimers: Ar2, Kr2 and Xe2.
Journal of Chemical Physics. Roč. 119, č. 4 (2003), s. 2102-2119. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : density functional theory * ultraviolet-laser spectroscopy * acid base-pairs
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.950, year: 2003

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).
Permanent Link: http://hdl.handle.net/11104/0078207