Geometry Dependence of the Optical Absorption Spectra of a Se Chain
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概要
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Optical absorption spectra of a regular Se chain are calculated with an INDO type model under the Hartree-Fock and single excitation configuration interaction approximations. The calculated spectra can explain the observed ones in isolated Se chains in mordenite channels (M-Se). If the chain is compressed along the chain axis, its dihedral angles become smaller and the lowest singlet excitation shifts toward lower energies. The red shift explain the observed ones in M-Se under pressure. It is suggested that the observed red shifts of the LP (lone pair)→σ^* absorption peaks in liquid S and Se with the increase of temperature in semiconducting regions are due to the increase of bond angles in the chains.
- 社団法人日本物理学会の論文
- 1994-05-15
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