TY - JOUR T1 - Electronic spectra and ionization potentials of halogen oxides using the fock space coupled-cluster method JF - Collection of Czechoslovac Chemical Communications Y1 - 2005 A1 - Vaval, N A1 - Manohar, Prashant Uday A1 - Pal, S AB -

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.

PB - INST ORGANIC CHEM AND BIOCHEM CY - ACAD SCI CZECH REPUBLIC, FLEMINGOVO NAM 2, PRAGUE 6 166 10, CZECH REPUBLIC VL - 70 IS - 7 U3 -

Foreign

U4 - 2.997 ER -