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ŽIVNÝ, O. CZERNEK, J.
Original Title
CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F-2, SF, and their ions
Type
journal article - other
Language
English
Original Abstract
For F2, SF, and their singly charged anions and cations, a sophisticated CCSD(T)/aug-cc-pVQZ ab initio technique was employed to calculate accurate equilibrium geometries and harmonic vibrational frequencies. In cases when experimental values are unknown, the results obtained are indispensable for modeling the thermal decomposition of SF6.
Keywords
CCSD(T), vibrational frequencies, diatomic molecules
Authors
ŽIVNÝ, O.; CZERNEK, J.
Released
16. 7. 2004
Publisher
ELSEVIER SCIENCE BV
ISBN
0009-2614
Periodical
Chemical Physics Letters
Year of study
308
Number
1-2
State
Kingdom of the Netherlands
Pages from
165
Pages to
168
Pages count
4
URL
http://www.sciencedirect.com
BibTex
@article{BUT43508, author="Oldřich {Živný} and Jiří {Czernek}", title="CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F-2, SF, and their ions", journal="Chemical Physics Letters", year="2004", volume="308", number="1-2", pages="165--168", issn="0009-2614", url="http://www.sciencedirect.com" }