Direct calculation of vertical ionization potentials by the coupled-cluster method

1990 ◽  
Vol 173 (1) ◽  
pp. 33-36 ◽  
Author(s):  
Stanislav Biskupička ◽  
V. Kvasnička ◽  
R. Klein
Keyword(s):  
Direct Calculation ◽  
Ionization Potentials ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Vertical Ionization Potentials

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

2005 ◽  
Vol 70 (7) ◽  
pp. 851-863 ◽  
Author(s):  
Nayana Vaval ◽  
Prashant Manohar ◽  
Sourav Pal
Keyword(s):  
Excited States ◽  
Fock Space ◽  
Ionization Potentials ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Excitation Energies ◽  
Coupled Cluster Theory ◽  
Vertical Detachment Energy ◽  
Halogen Oxides

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.

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