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 language||English (US)|
|Journal||Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities|
|State||Published - Dec 1 1996|
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