Detail publikace

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

ŽIVNÝ, O. CZERNEK, J.

Originální název

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

Typ

článek v časopise - ostatní, Jost

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

CCSD(T), vibrational frequencies, diatomic molecules

Autoři

ŽIVNÝ, O.; CZERNEK, J.

Vydáno

16. 7. 2004

Nakladatel

ELSEVIER SCIENCE BV

ISSN

0009-2614

Periodikum

Chemical Physics Letters

Ročník

308

Číslo

1-2

Stát

Nizozemsko

Strany od

165

Strany do

168

Strany počet

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"
}