Article

Relativistic coupled-cluster calculation of core ionization potential using the Fock space eigenvalue independent partitioning technique

05/2004;
Source: arXiv

ABSTRACT In this paper we have applied the cluster-expansion ansatz for the wave operator \Omega which incorporates the orbital relaxation and correlation effects in an efficient manner. We have used both ordinary and normal ordered cluster operator (\Omega) to compute the ionization potential for different states of Ne, Ar, and Kr. The result in our calculation clearly shows how the relaxation and correlation effects play the role in determining the ionization potential, one of the interesting aspects in theoretical spectroscopy.

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Keywords

cluster operator
 
correlation effects
 
efficient manner
 
ionization potential
 
Kr
 
Ne
 
orbital relaxation
 
theoretical spectroscopy
 
wave operator \Omega
 

Chiranjib Sur