期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 107, 期 4, 页码 807-815出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.21202
关键词
chemical reactivity; DFT; noninteger electrons; Janak DFT; diatomic molecules
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other methodologies is focused on the estimation of the error associated with a finite difference approximation for the evaluation of the NFF. The dependence of NFFs on the type and size of the basis set is also discussed. The NIEM values are in close agreement with those obtained from a finite difference approximation using Delta N = +/- 1 with large basis sets. (c) 2006 Wiley Periodicals, Inc.
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