The computation of floating functions and their use in force constant calculations
作者:
A. C. Hurley,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1988)
卷期:
Volume 9,
issue 1
页码: 75-79
ISSN:0192-8651
年代: 1988
DOI:10.1002/jcc.540090110
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractIt is shown how standard computer programs for calculating the equilibrium geometry of a molecule may be adapted to yield floating functions. These functions satisfy the Hellmann–Feynman theorem and so lead to simple electrostatic interpretations of intramolecular forces and vibrations. The theory is illustrated by detailed calculations for the water molecul
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