The balance between electronic and nuclear energy in conformational change
作者:
Imre G. Csizmadia,
Giannoula Theodorakopoulos,
H. Bernhard Schlegel,
Myung-Hwan Whangbo,
Saul Wolfe,
期刊:
Canadian Journal of Chemistry
(NRC Available online 1977)
卷期:
Volume 55,
issue 6
页码: 986-991
ISSN:0008-4042
年代: 1977
DOI:10.1139/v77-138
出版商: NRC Research Press
数据来源: NRC
摘要:
The relative contributions of nuclear repulsion and electronic attraction to conformational rotational potentials have been analysed for several types of systems. It is shown that decomposition of a computed total energy into these two components provides a diagnostic tool for the evaluation of the reliability of such computations. It is also pointed out that Hartree–Fock theory is sufficient to reproduce experimental stereochemical observations, provided that one is aware of the accuracy needed to compute the molecular electronic wave function. This accuracy is predetermined by the nuclear or electronic dominance of the process.
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