Collect. Czech. Chem. Commun. 2005, 70, 851-863

Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method

Nayana Vaval, Prashant Manohar and Sourav Pal*

Physical Chemistry Division, National Chemical Laboratory, Poona 411 008, India


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.

Keywords: Multireference coupled-cluster method; Ionization potentials; FSCCDS; Excitation energies; Halogen monoxides; Dihalogen oxides; Atmospheric chemistry; Ab initio calculations.

References: 67 live references.