Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl 4 + SiF4 reaction by density functional theory

Ruifang Li, Yan Zhao, Donald G. Truhlar

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

Adequate polarization functions reduce the error of density functional theory (DFT) for the heat of reaction for CF4 + SiCl4 from ∼9-12 kcal mol-1 to ∼2-4 kcal mol-1, and using an improved density functional further reduces it to ∼1 kcal mol-1. This reaction was previously identified as a stumbling block for DFT, but we show that the problem with the previous calculations was not DFT but rather inadequate basis sets to account for intramolecular charge polarization.

Original languageEnglish (US)
Pages (from-to)2357-2359
Number of pages3
JournalChemical Communications
Volume47
Issue number8
DOIs
StatePublished - Feb 28 2011

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