Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (9): 1458.

• Articles • Previous Articles     Next Articles

Theoretical Studies on the Structure and Vobrational Spectra of B2C3 Cluster

GE Mao-Fa1, FENG Ji-Kang1, HUANG Xu-Ri2, YANG Cheng2, SUN Chia-Chung2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1995-09-28 Online:1996-09-24 Published:1996-09-24

Abstract: The B2C3 cluster was studied by using quantum chemical ab initio method.Various possible structures, related vibrational spectra and binding energies were calculated.The electronic structure of the most stable configuration of the B2C3 cluster was analyzed and discussed in detail.

Key words: B2C3 cluster, Geometric configuration, Electronic structure, Vibrational spectra, Ab initio method

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