Time-Dependent Density Functional Theory(TDDFT)Study on the Electronic Excited-State Geometric Struc

来源 :第十五届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户：jc422177405

【摘要】

：

【作者】

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YUFANG LIU JUNXIA DING RUIQIONG LIU DEHENG SHI JINFENG SUN

【机构】

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Henan Normal University,Xinxiang 453007,China

【出处】

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第十五届全国原子与分子物理学术会议

【发表日期】

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2009年1期

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　　The geometric structures and infrared spectra in the electronically excited state of a novel doubly hydrogen-bonded complex formed by Fluorenone and alcohols, which has been observed by infrared spectra in experimental study, are investigated by the time-dependent density functional theory (TDDFT) method.The geometric structures and infrared spectra in both ground state and the S1 state of this doubly hydrogen-bonded FN-2MeOH complex are calculated using the DFT and TDDFT methods, respectively.Two intermolecular hydrogen bonds are formed between FN and methanol molecules in the doubly hydrogen-bonded FN-2MeOH complex.

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Time-Dependent Density Functional Theory(TDDFT)Study on the Electronic Excited-State Geometric Struc

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