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Compute Fermi hole and theExpectation values for Li-atom Using DZ, SZ, Muilt-ZateData | ||
| journal of kerbala university | ||
| Article 1, Volume 9, Issue 2, 2013, Pages 91-98 PDF (0 K) | ||
| Author | ||
| Entessar Farhan Selman | ||
| Abstract | ||
| In this paperthe partitioning method has been used for the atomic system consist of three-electrons (Li-atom), Hartree-Fock energy for Li-atom have been calculated using the Hartree-Fock wave functions of Clementi and Rotti by a single orbital "Single Zate" and "Double Zate", also it calculated using Hatree-Fock wave functions for Mulit-Zate by Sarsa et al, these wave functions were found to give rather inaccurate values to DZ for Clementi and Rotti, but indicating some " exact" total Hartree-Fock energy as a functions of the Single-Zate and 7-term. The expectation values of 〈r_1^k 〉, 〈r_12^k 〉 ,Δr1, Δr12, D(r1),f(r12),〈V_ee 〉, 〈V_en 〉, 〈V〉, 〈E〉 and Fermi hole considered by DZ, SZ, muilt-Zate. The differences between intra-and inter-shell correlation estimation using the different wave functions is made | ||
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