Title of article :
Scaling ionic partition scheme for estimate of electron correlation energy of AB polar covalent molecules
Author/Authors :
Zhuo، نويسنده , , Shuping and Si، نويسنده , , Weijiang and Wei، نويسنده , , Jichong and Ju، نويسنده , , Guanzhi Ju، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
6
From page :
49
To page :
54
Abstract :
Based on the calculation of pair correlation energy contributions of FX (X=OH, NH2, CH3) 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 A2 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 A2 symmetric molecules shows that the ratio depends on the ionic property of the system.
Journal title :
Chemical Physics Letters
Serial Year :
2004
Journal title :
Chemical Physics Letters
Record number :
1783220
Link To Document :
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