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CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S2, NF, NS, and their ions
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SYSNO ASEP 0101431 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S2, NF, NS, and their ions Title CCSD(T) výpočty rovnovážných geometrií a spektroskopické konstanty pro dvojatomy S2, NF, NS Author(s) Czernek, Jiří (UMCH-V) RID
Živný, O. (CZ)Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 303, 1-2 (2004), s. 137-142Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords ab initio ; CCSD(T) ; biatomics Subject RIV JA - Electronics ; Optoelectronics, Electrical Engineering R&D Projects GA102/02/1414 GA ČR - Czech Science Foundation (CSF) KSK4050111 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z4050913 - UMCH-V UT WOS 000222786800017 DOI https://doi.org/10.1016/j.chemphys.2004.05.014 Annotation To assist the modeling of the SF6 + N2 arc plasma, a sophisticated CCSD(T)/cc-pVQZ ab initio approach was used to obtain equilibrium geometries of S2, NF, NS, SF, F2 and their singly charged cations and anions, and the CCSD(T)/cc-pwCVXZ strategy was employed to estimate their energetic parameters at the complete basis set limit. The data obtained are highly accurate which warrants their use also as reliable estimates of unavailable experimental values. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2005
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