Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (04): 670-674.doi: 10.3866/PKU.WHXB20080421

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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

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


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