Interaction of excited lithium atom with molecular hydrogen. I. Preliminary potential energy surfaces in an OVC MCSCF approximation.
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概要
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Potential energy surfaces were computed for the Li–H<SUB>2</SUB> system of C<SUB>2V</SUB> symmetry, which dissociates to a normal hydrogen molecule and a lithium atom either in its ground state or in the <SUP>2</SUP>P excited state, in order to get an idea of the quenching process of the atom by the molecule. The potential surfaces crossed in a line and two shallow minima appeared on the <SUP>2</SUP>B<SUB>2</SUB> surface. Natural orbital analysis and electron density maps gave information on the charge transfer character of the interaction of the excited atom with the molecule.
- 公益社団法人 日本化学会の論文
著者
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Mizutani Kimiko
Department Of Chemistry Faculty Of Science Ochanomizu University
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Matsumoto Shiro
Department of Applied Chemistry Saitama University
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Kuribara Yoshihiro
Department of Chemistry, College of Science and Engineering, Aoyama Gakuin University
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Hayashi Kazuko
Department of Chemistry, College of Science and Engineering, Aoyama Gakuin University
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HAYASHI Kazuko
Department of Agricultural Chemistry, Faculty of Agriculture, Hokkaido University
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