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 language||English (US)|
|Journal||Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities|
|State||Published - 1996|
All Science Journal Classification (ASJC) codes