Acta Phys. -Chim. Sin. ›› 1988, Vol. 4 ›› Issue (06): 645-648.doi: 10.3866/PKU.WHXB19880615

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EOM/PROPAGATOR CALCULATIONS OF VERTICAL IONIZATION POTENTIALS OF B2H6

Huang Mingbao;
Pan Daokai   

  1. Department of Modern Chemisty; University of Science and Technology of China; Hefei; China
    Department of Chemistry; East China Normal University; Shanghai; China
  • Received:1987-04-10 Revised:1987-11-16 Published:1988-12-15
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Abstract: The vertical ionization potentials of B_2H_6 were calculated by means of the EOM/propagator method with a second-order approximation treatment. We used the 3-21G basis sets without adding polarization functions. The calculated ionization potentials are in good agreement with experimental values.