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The Spin Density Distribution in the Hydrocarbon Radical Anions

 

作者: N. Trinajstić,  

 

期刊: Spectroscopy Letters  (Taylor Available online 1971)
卷期: Volume 4, issue 3-4  

页码: 85-89

 

ISSN:0038-7010

 

年代: 1971

 

DOI:10.1080/00387017108064621

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

In this note we wish to report our calculations of the spin density distribution in the several hydrocarbon radical anions using the “half-electron” SCF MO [variable beta] method of Dewar1,2. This method calculates the energy of a system in which the unpaired electron is replaced by two “half-electrons” of the opposite spin. In this way one has the pseudo closed-shell system at equilibrium geometry and the resulting energy [E] differs from that [Eo] given by Roothaan's3procedure only for ¼ Jmm

 

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