HYBRID DENSITY-FUNCTIONAL THEORY STUDY OF PROTON-TRANSFER BETWEEN METHANE AND METHYL RADICAL

被引：65

作者：

JURSIC, BS

机构：

[1] Department of Chemistry, University of New Orleans, New Orleans

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)00930-3

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：

The hybrid density functional theory (DFT) has been applied to model the proton transfer reaction between methane and methyl radicals. The obtained results were compared with the ROHF and MP2 ab initio calculations and the experimental results. Several basis sets from 6-31G(d) to 6-311 + + G(3df, 3pd) are applied. The suitability of the hybrid DFT methods for modeling proton transfer reactions are discussed.

引用

页码：263 / 268

页数：6

共 33 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .2. THE EFFECT OF THE PERDEW-WANG GENERALIZED-GRADIENT CORRELATION CORRECTION [J].