The correcting method for the estimation of correlation energies of MF2 (M = Be,Mg, Ca) set molecules |
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| Authors: | SHUPING ZHUO JICHONG WEI GUANZHI JU |
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| Affiliation: | 1. State Key Laboratory of Coordination Chemistry , Institute of Mesoscopic Solid State Chemistry, Department of Chemistry, Nanjing University , 210093, P. R. China;2. State Key Laboratory of Coordination Chemistry , Institute of Mesoscopic Solid State Chemistry, Department of Chemistry, Nanjing University , 210093, P. R. China;3. State Key Laboratory of Crystal Material , Shandong University , Jinan, 250100, P. R. China |
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| Abstract: | The intrapair and interpair correlation energies of MF2 (M = Be, Mg, Ca) set molecules are calculated and analysed, and the transferability of inner core correlation effects of Mδ+ are investigated. A detailed analysis of the comparison of correlation energies of neutral atoms with their corresponding ions of Mδ+ and Fδ/2 is given in terms of the correlation contribution of this component. The study reveals that the total correlation energy of MF2 molecules can be obtained by summing the correlation contributions of Mδ+ and two Fδ-/2 components. This simple estimation method does shed light on the importance of searching useful means for the calculation of electron correlation energy for large biological systems. |
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