NaP4及其正负离子的结构和光谱性质

Structural and Spectroscopic Properties of NaP_4 and Its Anions and Cations

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NaP4-的阴离子光电子能谱中的峰进行了合理的归属.

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 NaP4^- were suggested.