| SiN团簇光电子能谱的指认 |
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| 引用本文： | 袁勇波,刘玉真,邓开明,杨金龙.SiN团簇光电子能谱的指认[J].物理学报,2006,55(9):4496-4500. |
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| 作者姓名： | 袁勇波 刘玉真 邓开明 杨金龙 |
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| 作者单位： | (1)南京理工大学应用物理系,南京 210094; (2)南京理工大学应用物理系,南京 210094;中国科技大学选键化学实验室,合肥 230026; (3)中国科技大学选键化学实验室,合肥 230026 |
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| 基金项目： | 国家自然科学基金;江苏省自然科学基金;南京理工大学校科研和教改项目;南京理工大学校科研和教改项目 |
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| 摘 要： | 应用含时密度泛函理论研究了SiN团簇低能激发态的性质.将计算结果与前人已有的计算结果进行了比较，此外还根据计算得到的低能激发能对SiN-阴离子的光电子能谱进行了理论指认.研究表明，SiN-阴离子的基态为1Σ态，而光电子能谱上的X峰和A峰分别对应于1Σ→2Σ和1Σ→2Π的跃迁.研究结果还表明，用含时密度泛函的方法来处理激发态的问题是成功的.
关键词：
团簇
光电子能谱
基态
激发态
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| 关 键 词： | 团簇 光电子能谱 基态 激发态 |
| 文章编号： | 1000-3290/2006/55(09)/4496-05 |
| 收稿时间： | 11 2 2005 12:00AM |
| 修稿时间： | 3/9/2006 12:00:00 AM |
Assignment of photoelectron spectra of SiN cluster |
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| Yuan Yong-Bo,Liu Yu-Zhen,Deng Kai-Ming,Yang Jin-Long.Assignment of photoelectron spectra of SiN cluster[J].Acta Physica Sinica,2006,55(9):4496-4500. |
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| Authors: | Yuan Yong-Bo Liu Yu-Zhen Deng Kai-Ming Yang Jin-Long |
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| Institution: | 1 Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China; 2 Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | The low-lying excited states of the SiN cluster are studied using the time-dependent (TD) density functional theory (DFT). The calculated results compared well with the available theoretical ones and are used to assign the features of this cluster in photoelectron spectrum. The results indicate that the ground state of negative SiN is 1Σ, and the X and the A signals in photoelectron spectroscopy correspond to 1Σ→2Σ and 1Σ→2Π, respectively. It shows that TDDFT, by and large, can be used to get good results for the excited states of the SiN cluster. |
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| Keywords: | cluster photoelectron spectroscopy ground state excited state |
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