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TD-DFT Study on Pyrazoline Derivatives 被引量:1
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作者 MIAO Ti-Fang ZHANG Jian-Fu LI Shuang 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第10期1169-1175,共7页
The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”(CIS) method,... The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”(CIS) method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment. 展开更多
关键词 pyrazoline derivatives electron transfer time-dependent density functional theory (TD-DFT) electronic spectrum
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