Detail publikačního výsledku

CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions

CZERNEK, J.; ŽIVNÝ, O.

Originální název

CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions

Anglický název

CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S-2, NF, NS, and their ions

Druh

Článek recenzovaný mimo WoS a Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

CCSD(T), harmonic frequencies, dissociation energies, diatomic molecules

Klíčová slova v angličtině

CCSD(T), harmonic frequencies, dissociation energies, diatomic molecules

Autoři

CZERNEK, J.; ŽIVNÝ, O.

Vydáno

02.08.2004

Nakladatel

Elsevier B.V.

ISSN

0301-0104

Periodikum

CHEMICAL PHYSICS

Svazek

303

Číslo

1-3

Stát

Nizozemsko

Strany od

137

Strany počet

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"
}