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Electronic Structure of Ions of m-Phenylenebis(phenylmethylene)

 

作者: Atsushi Ikawa,   Hideo Mizouchi,   Hideo Fukutome,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  (Taylor Available online 1995)
卷期: Volume 271, issue 1  

页码: 155-162

 

ISSN:1058-725X

 

年代: 1995

 

DOI:10.1080/10587259508034048

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The electronic structure of an ionized high spin molecule, m-phenylenebis(phenyl-methylene), is studied with a semi-empirical model for π and n electrons using the unrestricted Hartree-Fock (UHF) and resonating HF (Res HF) approximations. The injected hole or electron is in the π system and the calculated spin multiplicity of the ground state is the quartet, which is consistent with the experiments. In the UHF approximation, it makes a spin density wave (SDW) polaron localized around a carbene site. The Res HF approximation shows that quantum motion of the SDW polaron between the carbene sites and quantum fluctuations of its spins more stabilize the quartet state.

 

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