Simple approximation of core-correlation effects on binding energies

Patton L. Fast, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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, AI, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.

Original languageEnglish (US)
Pages (from-to)3802-3803
Number of pages2
JournalJournal of Physical Chemistry A
Volume103
Issue number20
DOIs
StatePublished - May 20 1999

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