Theoretical studies on P14 cluster

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

Research output: Contribution to journalArticlepeer-review

Abstract

P2 + P4 (Td) + P3 (C2v) → P14(C2)(A), P3(C2v,)+3P2→P14 (C2v) ( I ) (B), P10(C2v + 2P2→P14(C2v) ( I ) (C) are designed by acting P2, P4 (Td), P8(C2v and P10 (C2v) as the structural units. Using Gaussian-94 ab initia program, the four kinds of structural units and three configurations of P14 cluster [C3, C2v ( I ) , C2v( I )] are performed by full geometric optimization by choosing 6-31G*basis set. The calculated results of relative energy show that the configurations of P14(C1) and P14(C2v) ( I ) are stable. Furthermore, we design (7/2)P4(Td) → P14(D), 7P2→ P14(E), the relative energy shows that the structure of PH (C,) is stable. The results of the three structures of the P14 cluster show that the range of single bond lengths which link phosphorous atom is 0. 220∼0. 228 nm, the range of double bond lengths is 0. 200∼0. 202 nm, which are in accordance with the experimental Values.

Original languageEnglish (US)
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume17
Issue number8
StatePublished - Dec 1 1996

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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