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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