On the First Singlet and Triplet Excited States of the Lithium Molecule
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概要
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The first singlet and triplet excited states of Li<SUB>2</SUB> are studied by the MO and VB methods. As basis, only 1<I>s</I> and 2<I>s</I> AO's are used. In the MO description, the antibonding MO is more diffuse than the bonding MO and the difference is bigger in <SUP>1</SUP>Σ<I><SUB>u</SUB></I><SUP>+</SUP> than <SUP>3</SUP>Σ<I><SUB>u</SUB></I><SUP>+</SUP> In the VB description, splitting of the 2<I>s</I> orbital in the purely ionic (<SUP>1</SUP>Σ<I><SUB>u</SUB></I><SUP>+</SUP>) and covalent (<SUP>3</SUP>Σ<I><SUB>u</SUB></I><SUP>+</SUP>) wave functions does not lead to any energy lowering. An interpretation of this result is suggested. The calculated singlet-triplet separation is compared with previous calculations.
- 公益社団法人 日本化学会の論文
著者
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Ohno Kimio
Department Of Chemistry Faculty Of Science Hokkaido University
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Kohda Susumu
Department of Chemistry, Faculty of Science, Hokkaido University
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Taketa Hiroshi
Department of Chemistry, Faculty of Science, Hokkaido University
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