期刊
INORGANIC CHEMISTRY COMMUNICATIONS
卷 3, 期 11, 页码 677-679出版社
ELSEVIER
DOI: 10.1016/S1387-7003(00)00148-9
关键词
time-dependent density functional theory; dinuclear molybdenum complex; photochromism; excitation energy
The time-dependent density functional theory (TDDFT) was applied to the calculation of the electronic spectrum of a dinuclear molybdenum complex, [Mo-2(mu -S-2)(mu -S2C2R2)(2)(S2C2R2)(2)] (R = H), which was a model for the photochromic complex (R = Ph). The calculated results showed that TDDFT based on B3LYP theory would be useful for the calculation of electronic spectra of molybdenum compounds. (C) 2000 Elsevier Science S.A. All rights reserved.
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