Theoretical studies on the electronic structure of the H2S anion radical.
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概要
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The electronic structure of the H<SUB>2</SUB>S anion radical has been investigated by means of the non-empirical unrestricted Hartree-Fock method. The most stable conformation of this radical has been obtained at bond length <I>R</I>(S–H)=1.550 Å and bond angle θ (<HSH)=160°. These values are relatively larger in comparison with observed values of the neutral molecule (<I>R</I>=1.335 Å and θ=92.2°). ESR hyperfine coupling constants and excitation energies have also been examined through analyses of the electronic structure of the most stable conformation of this radical. Furthermore, the dissociation process, H<SUB>2</SUB>S→H<SUB>2</SUB>+S<SUP>−</SUP> or HS<SUP>−</SUP>+H, has been discussed.
- 公益社団法人 日本化学会の論文
著者
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Yamabe Tokio
Department Of Molecular Engineering Graduate School Of Engineering Kyoto University
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Fukui Kenichi
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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Nagata Shinichi
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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