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Simpleab initiocalculations on electronic structure and magnetism for benzene and borazine

 

作者: PeterH. Blustin,  

 

期刊: Molecular Physics  (Taylor Available online 1978)
卷期: Volume 36, issue 1  

页码: 279-285

 

ISSN:0026-8976

 

年代: 1978

 

DOI:10.1080/00268977800101561

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The electronic structures of benzene and borazine are described by a straightforward extension of Frost's Floating Spherical Gaussian Orbital (FSGO) model. The results of variational calculations using three-centre two-electron π-orbitals are discussed mainly in connection with evaluations of the molar, diamagnetic and paramagnetic susceptibility tensors for the two molecules.

 

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