Ab initio study of P6(D6h) and P12(D6h)

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

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Abstract

Using Gaussian-92 ab initio program molecule P6(D6h) and cluster P12(D6h) were optimized at 6-31G * basis sets. The calculations of vibrational frequencies were also performed. The relative energy of 2P6(D6h)→P12(D6h) was obtained, ΔE=EP12(D6h - 2EP6(D6h = - 1. 197 eV. Cluster P12(D6h) is more thermochemically stable than molecule P6(D6h).

Original languageEnglish (US)
Pages (from-to)x29-1115
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume17
Issue number7
StatePublished - 1996

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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