LOCALIZED ORBITALS FOR POLYATOMIC MOLECULES .I. TRANSFERABILITY OF C-H BOND IN SATURATED MOLECULES

被引：74

作者：

ROTHENBERG, S

机构：

[1] Chemistry Department, Princeton University, Princeton

[2] University Computing Company, Polo Alto, CA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 08期

关键词：

D O I：

10.1063/1.1672524

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 concept of a transferable C-H bond orbital is investigated by applying the Edmiston-Ruedenberg localization criteria to ab inilio SCF wavefunctions for methane, ethane, and methanol. The resulting C-H bond orbital is found to be practically identical in all of these molecules, including several conformations. A contour plot and a number of expectation values are given for the C-H bond orbital.

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页码：3389 / +

页数：1

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