期刊
CHEMICAL PHYSICS LETTERS
卷 406, 期 4-6, 页码 300-305出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.02.100
关键词
-
The O-H bond homolytic dissociation of water, hydrogen peroxide, methanol, phenol, and cathecol is investigated by density functional theory (DFT) and ab initio coupled cluster calculations. DFT results are based on several recently proposed functionals, including B98, PBE, VSXC, and HCTH. The dependence of DFT results on the basis-set size is discussed using correlation-consistent polarized (cc-pVXZ) basis-sets (X = 2-5). A scheme proposed by Truhlar is used to extrapolate CCSD energies. Basis-set extrapolated CCSD results for the O-H bond homolytic dissociation enthalpies of phenol and cathecol are in excellent agreement with experimental information. (c) 2005 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据