Publication result detail

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

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

English Title

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

Type

Peer-reviewed article not indexed in WoS or Scopus

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.

English 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

Key words in English

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

Authors

CZERNEK, J.; ŽIVNÝ, O.

Released

02.08.2004

Publisher

Elsevier B.V.

ISBN

0301-0104

Periodical

CHEMICAL PHYSICS

Volume

303

Number

1-3

State

Kingdom of the Netherlands

Pages from

137

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"
}