Studies on the electronic structures of hydrocarbon diradicals by the unrestricted Hartree-Fock theory.

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概要

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• Electronic structures of low-lying states of cyclobutadiene, trimethylenemethane (<B>2</B>), and tetramethyleneethane (<B>3</B>) are studied by the unrestricted Hartree-Fock (UHF) theory. Characteristics of electronic correlations, called dynamical spin polarization effect, in these molecules are well described by corresponding orbitals and spin density structures of low-lying UHF solutions. The spin polarization of σ electrons is found to be relatively small but not negligible for quantitative discussion. The two low-lying singlet states of <B>2</B> are described by two UHF solutions with different spin density structures. The fact that the singlet UHF state of <B>3</B> lies a little below the triplet UHF state is explained by the difference in the spin polarization of the bonding π electrons between the singlet and triplet states. Two rules are given which predict the spin structure of low-lying UHF states and the spin multiplicity of ground states of hydrocarbon diradicals. These rules are applied to 1,1,2,3,3-pentamethylenepropane and 1,3-dimethylenecyclobutadiene, which confirms their validity.

• 公益社団法人 日本化学会の論文

著者

• Fukutome Hideo

  Department Of Physics Faculty Of Science Kyoto University

• Hashimoto Katsufumi

  Department of Applied Mathematics,University of Waterloo

• HASHIMOTO Katsufumi

  Department of Physics, Kyoto University

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