物理化学学报 >> 2008, Vol. 24 >> Issue (04): 670-674.doi: 10.3866/PKU.WHXB20080421

研究论文 上一篇    下一篇

NaP4及其正负离子的结构和光谱性质

李志伟; 李香芝; 许先芳; 赵存元; 陈六平   

  1. 肇庆学院化学化工学院, 广东 肇庆 526061; 中山大学化学与化学工程学院, 广州 510275
  • 收稿日期:2007-10-15 修回日期:2007-12-17 发布日期:2008-04-07
  • 通讯作者: 赵存元 E-mail:ceszhcy@mail.sysu.edu.cn

Structural and Spectroscopic Properties of NaP4 and Its Anions and Cations

LI Zhi-Wei; LI Xiang-Zhi; XU Xian-Fang; ZHAO Cun-Yuan; CHEN Liu-Ping   

  1. 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
  • Received:2007-10-15 Revised:2007-12-17 Published:2008-04-07
  • Contact: ZHAO Cun-Yuan E-mail:ceszhcy@mail.sysu.edu.cn

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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.

关键词: 密度泛函理论, 团簇, 激发态, 光电子能谱

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.

Key words: DFT, Cluster, Excited state, Photoelectron spectra

MSC2000: 

  • O641