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Applications of Simple Estimation Scheme of Electron Correlation Energy to Strong Ionic Compounds
Author(s) -
Zhuo ShuPing,
Wei JiChong,
Ju GuanZhi
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200591173
Subject(s) - chemistry , transferability , ionic bonding , simple (philosophy) , energy (signal processing) , correlation , work (physics) , electronic correlation , scheme (mathematics) , electron , computational chemistry , ion , thermodynamics , molecule , statistics , quantum mechanics , mathematical analysis , physics , mathematics , organic chemistry , logit , epistemology , philosophy , geometry
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.