The Electronic Structure of P32(Oh) Cluster

Abstract

Abstract: Using ab lnitio method, the electronic structure of cage-like P₃₂ cluster with O_hsymmetry was studied.Compared with the same structure of C₃₂, P₃₂ (O_h) cluster showedunstability in chemical thermodynamics, but stability in chemical dynamics- The energy levelof the lowest unoccupied molecular orbital (LUMO) of P₃₂ (O_h) cluster is negative, it isshown that the cluster is good acceptor-

Key words: P₃₂(O_h) cluster, Pseudopotential basis set, Electronic structure, Mayer bond order

CLC Number:

O643.12

TrendMD:

FENG Jian-Nan, HUANG Xu-Ri, SUN Chia-Chung. The Electronic Structure of P₃₂(O_h) Cluster[J]. Chem. J. Chinese Universities, 1997, 18(12): 2009.

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The Electronic Structure of P₃₂(O_h) Cluster

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