| NaP4及其正负离子的结构和光谱性质 |
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| 引用本文： | 李志伟,李香芝,许先芳,赵存元,陈六平. NaP4及其正负离子的结构和光谱性质[J]. 物理化学学报, 2008, 24(4): 670-674. DOI: 10.3866/PKU.WHXB20080421 |
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| 作者姓名： | 李志伟 李香芝 许先芳 赵存元 陈六平 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Zhaoqing University, Zhaoqing 526061, Guangdong Province, P. R. China; School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, P. R. China |
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| 摘 要： | 用密度泛函理论(DFT)分析了NaP4及其正负离子的低级电子态的平衡结构、振动频率、能量、原子化能、绝热电子亲合能、绝热离子势等, 并与实验所得的阴离子光电子能谱进行比较. 根据计算结果与实验所得的激发能进行比较, 对NaP-4的阴离子光电子能谱中的峰进行了合理的归属.
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| 关 键 词： | 密度泛函理论 团簇 激发态 光电子能谱 |
| 收稿时间： | 2007-10-15 |
| 修稿时间： | 2007-10-15 |
Structural and Spectroscopic Properties of NaP4 and Its Anions and Cations |
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| LI Zhi-Wei,LI Xiang-Zhi,XU Xian-Fang,ZHAO Cun-Yuan,CHEN Liu-Ping. Structural and Spectroscopic Properties of NaP4 and Its Anions and Cations[J]. Acta Physico-Chimica Sinica, 2008, 24(4): 670-674. DOI: 10.3866/PKU.WHXB20080421 |
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| Authors: | LI Zhi-Wei LI Xiang-Zhi XU Xian-Fang ZHAO Cun-Yuan CHEN Liu-Ping |
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| Affiliation: | College of Chemistry and Chemical Engineering, Zhaoqing University, Zhaoqing 526061, Guangdong Province, P. R. China; School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, P. R. China |
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| Abstract: | The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic electron separations, adiabatic detachment energies (EAD), and adiabatic ionization potentials of the low-lying electronic states for the NaP4 clusters and its ions were investigated employing the DFT method, and then compared with the photoelectron spectra. According to the computed results, the reasonable assignments for the photoelectron spectra of NaP-4 were suggested. |
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| Keywords: | DFT Cluster Excited state Photoelectron spectra |
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