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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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