CJCU

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (7): 1112.

• Articles • Previous Articles     Next Articles

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

FENG Jian-Nan, HUANG Xu-Ri, LI Ze-Sheng, SUN Chia-Chung, ZHANG Gang   

  1. Institute of Theoretical Chemistry and State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1995-08-11 Online:1996-07-24 Published:1996-07-24

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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 per formed.The relative energy of 2P6(D6h)→p12(D6h)was obtained,△E=EP12(D6h)-2EP6(D6h)=-1.197eV,Cluster P12(D6h) is more thermochemically stable than molecule P6(D6h).

Key words: Frontier molecular orbitals, Red-shifting, Conjugatedπ-bond, Basis sets

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