J. Phys. Chem. A, 103 (20), 3802 -3803, 1999. 10.1021/jp9901949 S1089-5639(99)00194-2
Web Release Date: April 29, 1999

Copyright © 1999 American Chemical Society

Simple Approximation of Core-Correlation Effects on Binding Energies

Patton L. Fast and Donald G. Truhlar*

Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Received: January 15, 1999

In Final Form: March 12, 1999

Abstract:

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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