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Citation: 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(04): 670-674. doi: 10.3866/PKU.WHXB20080421 shu

Structural and Spectroscopic Properties of NaP₄ and Its Anions and Cations

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 Date: 15 October 2007
Available Online: 25 January 2008

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.
- DFT; Cluster; Excited state; Photoelectron spectra
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structural and Spectroscopic Properties of NaP4 and Its Anions and Cations

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Structural and Spectroscopic Properties of NaP₄ and Its Anions and Cations