Abstract
AbstractThe calculation results of electron correlation energies of KF and (KF)2 were reported. The transferability of lsK2, lsF2 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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