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

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+.

1993 ◽  
Vol 48 (7) ◽  
pp. 829-833
Author(s):  
Wolfhard Koch

Abstract Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified unrestricted Hartree-Fock (SUHF) procedure is described. Using different orbitals for different spins (DODS), electron correlation effects of both closed-shell and open-shell systems are expected to be taken into account in the simplest way. While working within a symmetrically orthogonalized (Löwdin) basis we make use of the NDDO approximation (neglect of diatomic differential overlap) concerning the evaluation of electron repulsion and nuclear attraction integrals. Originally, a locally orthogonalized all-electron atomic orbital set of Slater type is considered. The approximation method is completely non-empirical. Rotational invariance is fully retained.


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