Theoretical study on electronic excitation spectra of Mo and Re cluster complexes: [(Mo6Cl8)Cl6]2− and [(Re6S8)Cl6]4−
作者： Hiroaki Honda , Takeshi Noro , Kiyoshi Tanaka , Eisaku Miyoshi
DOI: 10.1063/1.1373425
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摘要: We report here on the electronic structures of [(Mo6Cl8)Cl6]2− and [(Re6S8)Cl6]4− obtained by Tamm–Dankoff configuration interaction approximation, where Darwin mass-velocity terms are taken into account through model core potentials, spin–orbit term is included in a semiempirical manner. These complexes have absorption spectra ranging from visible to near-ultraviolet energy region long-lived luminescence. The calculated results transition moments roughly reproduce experimental emission spectra. Especially for spectra, theoretical strong intensity higher than 4.5 eV two good agreement with results. intense peak at 3.9 may correspond broad approximately 3.6 Mo complex. For Re complex, distribution gives one around 3.1 eV. This experi...
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