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Accurate ab initio Calculation of Potential Energy Curves and Transition Dipole Moments of the Xe.sub.2./sub..sup.+./sup. Molecular Ion
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SYSNO ASEP 0181289 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Accurate ab initio Calculation of Potential Energy Curves and Transition Dipole Moments of the Xe2+ Molecular Ion Author(s) Paidarová, Ivana (UFCH-W) RID, ORCID
Gadea, F. X. (FR)Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 274, č. 1 (2001), s. 1-9Number of pages 9 s. Language eng - English Country NL - Netherlands Keywords potential energy curves ; vibrational energies ; spectroscopical constants Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/00/1025 GA ČR - Czech Science Foundation (CSF) GA203/01/1274 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z4040901 - UFCH-W Annotation A complete set of accurate ab initio data is produced for the low-lying electronic states of Xe2+ using a coupled cluster approach (RHF-RCCSD-T), accurate relativistic effective core potentials and an extended basis set. This set of data can be useful for spectroscopical studies and for modeling of the dynamics of Xe_n+ clusters. The spin-orbit coupling is included through a semiempirical treatment. The spectroscopic constants are in very good agreement with experimental results. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2002
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