NDLI: Simple estimation of electron correlation energy for multi-atomic strong ionic compounds KX and (KX)$

Content Provider	Springer Nature Link
Author	Zhuo, Shuping Wei, Jichong Chen, Dezhan Ju, Guanzhi
Copyright Year	2002
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 K$^{δ+}$ and X$^{δ}$-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.
Starting Page	232
Ending Page	242
Page Count	11
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	45
Issue Number	3
e-ISSN	18622771
Language	English
Publisher	Science in China Press
Publisher Date	2002-01-01
Publisher Place	Beijing
Access Restriction	Subscribed
Subject Keyword	intrapair and interpair electron correlation multi-atomic ionic molecule inner core correlation effect correlation contribution of a component Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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