Electronic structure of P10 cluster

Xu Ri Huang, Jian Nan Feng, Ze Sheng Li, Chia Chung Sun, Gang Zhang

Research output: Contribution to journalArticle

Abstract

Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, 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(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

Original languageEnglish (US)
Pages (from-to)x30-1118
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume17
Issue number7
StatePublished - Dec 1 1996

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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    Huang, X. R., Feng, J. N., Li, Z. S., Sun, C. C., & Zhang, G. (1996). Electronic structure of P10 cluster. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 17(7), x30-1118.