Simple estimation of electron correlation energy for multi-atomic strong ionic compounds KX and (KX)2 (X=OH, NC) |
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| Authors: | Zhuo Shuping Jichong Wei Dezhan Chen Guanzhi Ju |
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| Affiliation: | (1) State Key Laboratory of Coordination Chemistry, Laboratory of Mesoscopic Material Science, Department of Chemistry, Nanjing University, 210093 Nanjing, China;(2) Department of Chemistry, Shandong Normal University, 250014 Jinan, China;(3) State Key Laboratory of Crystal Material, Shandong University, 250100 Jinan, China |
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| Abstract: | On the basis of the calculations and analyses of the intrapair and interpair correlation energy of KX (X = OH, NC) molecules and the results of the transferability of both the innermost intrapair correlation energy and the inner core effect of K and X in KX molecules, we defined and calculated the Kδ+ and Xδ-correlation contributions to the total correlation energy of KX molecules. With the comparison of the pair correlation energy of K+, X- and KX systems, we present a simple estimation method to estimate the electron correlation energy of strong ionic compound by summarizing the correlation energy of its constituent ion and ionic group. By using this simple method, the reasonable estimation results of the correlation energy of (KOH)2 and (KNC)2 have been obtained at mp2/6-311++G(d) level with Gaussian98 program, and the deviations are very small. Applying the scheme of “Separate Large System into Smaller Ones” to the calculation of electron correlation energy of large ionic compounds, it can not only save lot of computation work but also reach the chemical accuracy. |
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| Keywords: | intrapair and interpair electron correlation multi-atomic ionic molecule inner core correlation effect correlation contribution of a component |
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