Theoretical investigation on P60(D3d) cluster

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

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Abstract

The structure of P12(D3d) is optimized under 6-31G * basis set by using Gaussian-92 program, the relative energy of 3P4(T4)→P12(D3d), ΔE = EP12(D3d) -3EP4(Td) = -79. 844 kj/mol, is investigated. The result calculated by Marco was ΔE = P12 (D3d) -3EP4(Td) =-32 kj/mol by using TUBOMOLE program SVP basis set. Comparing with Marco's result, it is shown that the structure of Pud?) is more stable in thermochemistry, the optimized bond lengths between phosphorous atoms are closer to the experimental values. Furthermore, vibrational frequencies of the cluster of PC-D) are also calculated. The results indicate that the D2dj structure of the cluster of P12 is a stable point on potential surface.

Original languageEnglish (US)
Pages (from-to)x24-932
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume17
Issue number6
StatePublished - 1996

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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