Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open‐shell singlets. Applications to NO2and NO2−

1979 ◽  
Vol 71 (1) ◽  
pp. 426-435 ◽  
Author(s):  
Nicholas C. Handy ◽  
John D. Goddard ◽  
Henry F. Schaefer
Keyword(s):  
Configuration Interaction ◽  
Open Shell ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Hartree Fock

Energy spectra of the tungsten ion 4s24pN, 4s24N–14d and 4s4pN+1 configurations

2015 ◽  
Vol 55 (3) ◽  
Author(s):  
Pavel Bogdanovich ◽  
Rasa Karpuškienė ◽  
Romualdas Kisielius
Keyword(s):  
Energy Level ◽  
Configuration Interaction ◽  
Electron Correlation ◽  
Relativistic Effects ◽  
Energy Spectra ◽  
Correlation Effects ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Hartree Fock ◽  
Electron Correlation Effects

The ab initio quasirelativistic Hartree–Fock approximation was used to determine spectroscopic parameters for the multicharged tungsten ions with an open 4p shell. The configuration interaction method based on the transformed radial orbitals was applied to include the electron-correlation effects. The relativistic effects were taken into account in the Breit–Pauli approximation for the quasirelativistic Hartree–Fock radial orbitals. The complete energy level spectra were calculated for the 4s24pN, 4s24pN–14d and 4s4pN+1 configurations of the tungsten ions from W43+ to W38+.

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