Scaling ionic partition scheme for estimate of electron correlation energy of AB polar covalent molecules

Based on the calculation of pair correlation energy contributions of FX (X=OH, NH 2, CH 3) systems and the comparison of three partition schemes, the total correlation energies of these AB type covalent molecules have been approximated using the simple scaling ionic partition scheme. Incorporating o...

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Bibliographic Details
Published inChemical physics letters Vol. 386; no. 1; pp. 49 - 54
Main Authors Zhuo, Shuping, Si, Weijiang, Wei, Jichong, Ju, Guanzhi
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.03.2004
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Summary:Based on the calculation of pair correlation energy contributions of FX (X=OH, NH 2, CH 3) systems and the comparison of three partition schemes, the total correlation energies of these AB type covalent molecules have been approximated using the simple scaling ionic partition scheme. Incorporating our early works on strong ionic compounds MA and A 2 symmetric molecules, the general formula is summarized to estimate the total correlation energy for different kinds of chemical bonding systems. Comparison of the ratio of scaling coefficients for MA compounds, AB type and A 2 symmetric molecules shows that the ratio depends on the ionic property of the system.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.01.018