Electronic spectra and ionization potentials of halogen oxides using the fock space coupled-cluster method

TitleElectronic spectra and ionization potentials of halogen oxides using the fock space coupled-cluster method
Publication TypeJournal Article
Year of Publication2005
AuthorsVaval, N, Manohar, PUday, Pal, S
JournalCollection of Czechoslovac Chemical Communications
Volume70
Issue7
Pagination851-863
Date PublishedJAN
Type of ArticleArticle
ISSN0010-0765
Abstract

The ionization potentials and excitation energies of halogen monoxides and dihalogen oxides are studied using fully size-extensive Fock space version of multi-reference coupled-cluster theory. The low-lying excited states of ClO-, FO-, Cl2O and F2O are obtained along with the ionization spectra of Cl2O and F2O. The adiabatic electron affinity of ClO, FO and the vertical detachment energy of ClO- and FO- are also presented.

DOI10.1135/cccc20050851
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

2.997

Divison category: 
Physical and Materials Chemistry