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

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Title:Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method
Creators:
Vaval, Nayana
Manohar, Prashant
Pal, Sourav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 7, pp. 851-863
Uncontrolled Keywords:<i>Ab initio</i> calculations, FSCCDS, Halogen monoxides, Ionization potentials, Multireference coupled-cluster method, Atmospheric chemistry, Dihalogen oxides, Excitation energies

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<sup>-</sup>, FO<sup>-</sup>, Cl<sub>2</sub>O and F<sub>2</sub>O are obtained along with the ionization spectra of Cl<sub>2</sub>O and F<sub>2</sub>O. The adiabatic electron affinity of ClO, FO and the vertical detachment energy of ClO<sup>-</sup> and FO<sup>-</sup> are also presented. <p>

Title:Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method
Creators:
Vaval, Nayana
Manohar, Prashant
Pal, Sourav
Uncontrolled Keywords:<i>Ab initio</i> calculations, FSCCDS, Halogen monoxides, Ionization potentials, Multireference coupled-cluster method, Atmospheric chemistry, Dihalogen oxides, Excitation energies
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:7
Page Range:pp. 851-863
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20050851UNSPECIFIED
ID Code:2395
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Vaval, Nayana; Manohar, Prashant; Pal, Sourav (2005) Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method. Collection of Czechoslovak Chemical Communications, 70 (7). pp. 851-863. ISSN 0010-0765

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