Publication result detail

CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F-2, SF, and their ions

ŽIVNÝ, O.; CZERNEK, J.

Original Title

CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F-2, SF, and their ions

English Title

CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F-2, SF, and their ions

Type

Peer-reviewed article not indexed in WoS or Scopus

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.

English 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

Key words in English

CCSD(T), vibrational frequencies, diatomic molecules

Authors

ŽIVNÝ, O.; CZERNEK, J.

Released

16.07.2004

Publisher

ELSEVIER SCIENCE BV

ISBN

0009-2614

Periodical

CHEMICAL PHYSICS LETTERS

Volume

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"
}