Detail publikace

The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+

CZERNEK, J. ŽIVNÝ, O.

Originální název

The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+

Typ

článek v časopise - ostatní, Jost

Jazyk

angličtina

Originální abstrakt

The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values.

Klíčová slova

EOM-CC, excited states, triatomic molecules

Autoři

CZERNEK, J.; ŽIVNÝ, O.

Rok RIV

2007

Vydáno

12. 2. 2007

Nakladatel

ELSEVIER SCIENCE BV

Místo

AMSTERDAM, NETHERLANDS

ISSN

0009-2614

Periodikum

Chemical Physics Letters

Ročník

435

Číslo

1-3

Stát

Nizozemsko

Strany od

29

Strany do

33

Strany počet

5

BibTex

@article{BUT44300,
  author="Jiří {Czernek} and Oldřich {Živný}",
  title="The EOM-CC studies of low-lying electronic states of NO-2, CCl2 and OF2+",
  journal="Chemical Physics Letters",
  year="2007",
  volume="435",
  number="1-3",
  pages="29--33",
  issn="0009-2614"
}