Simple approximation of-core-correlation effects on binding energies

被引:16
作者
Fast, PL
Truhlar, DG
机构
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
关键词
D O I
10.1021/jp9901949
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a method for estimating the core-correlation contribution to the binding energy of molecules without electronic structure calculations. The method is parametrized for molecules containing H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.
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页码:3802 / 3803
页数:2
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