Two Typical Examples of Scaling Ionic Partition Scheme for Estimating Correlation Energy of A2 Type Molecules
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摘要:
Based on the calculation results of pair correlation energy contributions of the various electron pairs in Na2 and H2NNH2 systems and the application of the scaling ionic partition scheme for symmetrical A2 type systems,the total correlation energies of Na2 and H2NNH2 have been reproduced by using this simple scheme.The two results show that the absolute deviations are within an acceptable range of error,however,in this way,more than 90% of computational work can be saved.The most attractive result in present paper is that,in these two molecules the coefficients c1 and c2 in the estimation equation can be obtained by the proportion of correlation energy of A-to that of A+ singlet system.Therefore,it is believed that the proposed ionic partition scheme for symmetrical A2 molecules would be very useful to estimate the correlation energies of large symmetrical molecules.