Reaction barrier heights from an exact-exchange-based density-functional correlation model

被引：35

作者：

Dickson, RM ^{[1
]}

Becke, AD ^{[1
]}

机构：

[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 11期

关键词：

Association reactions - Bit error rate - Electrons - Mathematical models - Probability density function - Substitution reactions;

D O I：

10.1063/1.2035587

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：

A recent exact-exchange-based density-functional model of nondynamical and dynamical correlation [A.D. Becke, J. Chem. Phys. 122, 064101 (2005)] is tested on 70 barrier heights for a variety of reaction types: hydrogen transfer reactions, heavy-atom transfer reactions, nucleophilic substitutions, association reactions, and unimolecular rearrangements, including both even- and odd-electron systems. The mean absolute error with respect to accurate reference data is 1.4 kcal/mol. This is achieved without any refitting of the parameters of the model to the barrier height data. (c) 2005 American Institute of Physics.

引用

页数：3

共 8 条

[1] A density-functional model of the dispersion interaction [J].