Structures and Spectroscopic Properties of NaAs4 and Its Anions and Cations |
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| Authors: | LI Zhi-Wei ZHAO Cun-Yuan CHEN Liu-Ping |
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| Institution: | [1]College of Chemistry and Chemical Engineering, Zhaoqing University, Zhaoqing 526061, China; [2]School of Chemistry and Chemical Engineering,Sun Yat-Sen University, Guangzhou 510275, China |
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| Abstract: | The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic electron separations, adiabatic detachment energies (ADE), and adiabatic ionization potentials of the low-lying electronic states for the NaAs4 clusters and its ions were investigated employing the DFT method, and then compared with the photoelectron spectra.According to the computed results, reasonable assignments for the photoelectron spectra of NaAs4- were suggested. |
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| Keywords: | DFT cluster excited states photoelectron spectra |
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