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Title: | Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method |
Authors: | Manohar, Prashant Uday |
Keywords: | Chemistry Multireference coupled-cluster method Ionization potentials Halogen monoxides |
Issue Date: | 2005 |
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. |
URI: | http://cccc.uochb.cas.cz/70/7/0851/ http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3334 |
Appears in Collections: | Department of Chemistry |
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