Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (9): 1390.

• Articles • Previous Articles     Next Articles

The Implementation of Ih Symmetry Reduction for XαMethod and the Calculations of C60

YU Wei-Zhou, ZHANG Ming-YU, LI Xiao-Tian   

  1. Institute of Theoretical Chemistry, Jilin University, State Key Laboratory of Computational Chemistry, Changchun, 130023
  • Received:1993-09-06 Revised:1994-04-10 Online:1994-09-24 Published:1994-09-24

Abstract: In this paper, Ih group symmetry reduction scheme has been programmized, and the electronic structure, the ionization potential and UVspectra for C60 have been calculated by Xα method.The results agree with experimental values.

Key words: SW-Xαmethod, Symmetry reduction, Ionization potential, UV spectra

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