CJCU

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (6): 930.

• Articles • Previous Articles     Next Articles

Theoretical Investigation on P12(D3d) Cluster

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

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1995-07-27 Online:1996-06-24 Published:1996-06-24

PDF (PC)

Abstract: The structure of P12(D3d) is optimized under 6-31G* basis set by using Gaussian 92 program,the relative energy of 3P4(Td)→P12(D3d),△E=EP12(D3d)-3EP4(Td)=-79.844kJ/mol, is investigated.The result calculated by Marco was △E=EP12(D3d)-3EP4(Td)=-32kJ/mol by using TUBOMOLEprogram SVPbasis set.Comparing with Marco's result,it is shown that the structure of P12(D3d) 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 P12(D3d) are also calculated.The results indicate that the D3d structure of the cluster of P12 is a stable point on potential surface.

Key words: P12 cluster, Self-consistent-field, Relative energy

TrendMD: