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Applications of Simple Estimation Scheme of Electron Correlation Energy to Strong Ionic Compounds

✍ Scribed by Shu-Ping Zhuo; Ji-Chong Wei; Guan-Zhi Ju

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
64 KB
Volume
23
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

The calculation results of electron correlation energies of KF and (KF)~2~ were reported. The transferability of ls~K~^2^, ls~F~^2^ and the inner core correlation effects of K and F in both K, K^+^, KF and F, F^‐^, KF systems were investigated respectively. The correlation energy contributions of K and F component to KF system were calculated. By applying the simple estimation scheme to the calculation of the correlation energy of the strong ionic compound KF and (KF) ~2~, it was shown that such a powerful scheme could not only reach the chemical accuracy but also need little computational work.

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✍ Klopper, Wim πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 155 KB πŸ‘ 2 views

The computation of the relativistic correction to the first order in 1rc 2 , where c is the velocity of light, is implemented at the levels of coupled cluster and many-body perturbation theory. The relativistic correction is obtained by applying direct perturbation theory through the first order, an