Non-empirical molecular orbital calculations on the protonation of carbon monoxide

被引：567

作者：

Jansen, H. B. ^{[1
]}

Ros, P. ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 03期

关键词：

D O I：

10.1016/0009-2614(69)80118-1

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：

Non-empirical calculations with Gaussian functions have been performed for several configurations of protonated carbon monoxide. The stablest configuration 03 protonated CO appears to be a linear [HCO](+) structure. The CO distance in this structure is 0.02 angstrom smaller than in CO itself and the energy of the system is 152 kcal/mole below the CO-energy.

引用

页码：140 / 143

页数：4

共 18 条

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