Electronic Suructure of P10 Cluster

Abstract

Abstract: Using Gaussian-94 ab initio program,the three configurations of P₁₀ cluster with C_2v, D_5h and C_3v symmetries are performed with full geometric optimization by choosing 6-31G^* basis set.The relative energy values of the three configurations show that cluster P₁₀(C_3v) possesses a thermodynamic stability;the energy gaps between HOMOand LUMOshow that cluster P₁₀(C_3v)possesses dynamic stability.On the contrary, the LUMO′s energyvalue of cluster P₁₀(D_5h) is lower than that of the others.It is easier to obtain electrons to become the negative ion.

Key words: P₁₀ cluster, Electronic structure, Geometric configuration

TrendMD:

HUANG Xu-Ri, FENG Jian-Nan, LI Ze-Sheng, SUN Chia-Chung, ZHANG Gang. Electronic Suructure of P₁₀ Cluster[J]. Chem. J. Chinese Universities, 1996, 17(7): 1116.

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Electronic Suructure of P₁₀ Cluster

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