TDDFT study on the excited states of artemisinin

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:yaoyao2048
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  The theoretical studies on the excited-state properties of artemisinin are discussed in this presentation.The vertical absorption spectra,optimized excited-state molecular structures,Mulliken atomic charges,and molecular electrostatic potential have been calculated by the time dependent density functional theory(TDDFT)using the B3LYP functional with the 6-311G(d)basis set.
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