Level Crossings in Indo Bending Potentials for CO2
作者:
F.A. Van-catledge,
期刊:
Spectroscopy Letters
(Taylor Available online 1974)
卷期:
Volume 7,
issue 8
页码: 405-408
ISSN:0038-7010
年代: 1974
DOI:10.1080/00387017408067265
出版商: Taylor & Francis Group
关键词: Indo;Configuration Interaction
数据来源: Taylor
摘要:
Recently, Combs and Holloman have reported anomalous energy minima in approximate SCF calculations on bending modes in several small molecules.1′2The methods employed (CNDO/2 and INDO)3are currently in wide use and it would be helpful to have a clear view of the origin(s) of these anomalies. [As has been demonstrated,2reparameterization to remove these features creates more serious problems than that for which the remedy was derived.] We were particularly concerned as recent studies have shown that INDO wavefunctions, when properly handled, provide a qualitatively correct description of the electronic charge distribution in selected diatomic molecules.4Further, these methods are extensively used for studies of molecular deformations.5
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