Přístupnostní navigace
E-application
Search Search Close
Publication detail
CZERNEK, J. ŽIVNÝ, O.
Original Title
CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions
Type
journal article - other
Language
English
Original Abstract
To determine ground state bond length and harmonic vibrational frequencies of S2, NF and NS as well as their negatively and positively charged ions, the sophisticated CCSD(T) approach was used. The obtained energies were extrapolated to CBS limit using correlation consistent basis set from DZ to 5Z extent. Furthermore, at this level of theory the dissociation energies were determined.
Keywords
CCSD(T), harmonic frequencies, dissociation energies, diatomic molecules
Authors
CZERNEK, J.; ŽIVNÝ, O.
Released
2. 8. 2004
Publisher
Elsevier B.V.
ISBN
0301-0104
Periodical
Chemical Physics
Year of study
303
Number
1-3
State
Kingdom of the Netherlands
Pages from
137
Pages to
142
Pages count
6
URL
http://www.sciencedirect.com
BibTex
@article{BUT43512, author="Jiří {Czernek} and Oldřich {Živný}", title="CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions", journal="Chemical Physics", year="2004", volume="303", number="1-3", pages="6", issn="0301-0104", url="http://www.sciencedirect.com" }