| 时间域方法分析镍卟啉的共振拉曼强度与S2激发态结构 |
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| 引用本文： | 陈东明,丛涤非,何天敬,章应辉,刘凡镇.时间域方法分析镍卟啉的共振拉曼强度与S2激发态结构[J].化学物理学报,2001,14(2):191-197. |
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| 作者姓名： | 陈东明 丛涤非 何天敬 章应辉 刘凡镇 |
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| 作者单位： | 中国科技大学化学物理系,合肥230026 |
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| 基金项目： | 国家自然科学基金资助项目(29873043)和教育部博士点专项基金资助课题 |
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| 摘 要： | 研究了入射光波长与S0→S2跃迁共振的情形下，卟啉镍合物（NiP)的振动拉曼光谱。用时间域方法计算了NiP的共振拉曼强度和吸收光谱。结果表明，相对于基态，S2态NiP的分子构型沿着v8和v2简正坐标有较大的位移。这些简正坐标主要涉及卟啉环的CαCm键和CβCβ键伸缩运动，以及CαCmCα变角运动。与基态相比，S2态的CβCβ、CαCm和CαN键分别增大0．27、0．14、0．07pm，而CαCβ键则减小0．20pm，与前人的赝势分子轨道计算（SPMO）结果相近。还从RR强度角度讨论了S2态的Jahn-Teller畸变。
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| 关 键 词： | 卟啉 激发态 结构 镍配合物 振动拉曼光谱 共振拉曼强度 |
| 收稿时间： | 6/6/2000 12:00:00 AM |
Resonance Raman Intensities and Structure of S2 State of Nickel(II) Porphyrin by Time-Dependent Approach |
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| Chen Dongming,Cong Difei,He Tianjing,Zhang Yinghui and Liu Fanchen.Resonance Raman Intensities and Structure of S2 State of Nickel(II) Porphyrin by Time-Dependent Approach[J].Chinese Journal of Chemical Physics,2001,14(2):191-197. |
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| Authors: | Chen Dongming Cong Difei He Tianjing Zhang Yinghui and Liu Fanchen |
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| Institution: | Department of Chemical Physics, University of Science and Technology of China, Hefei 230026,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 |
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