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Citation: Huang Mingbao,
Pan Daokai. EOM/PROPAGATOR CALCULATIONS OF VERTICAL IONIZATION POTENTIALS OF B₂H₆[J]. Acta Physico-Chimica Sinica, ;1988, 4(06): 645-648. doi: 10.3866/PKU.WHXB19880615 shu

EOM/PROPAGATOR CALCULATIONS OF VERTICAL IONIZATION POTENTIALS OF B₂H₆

1.
Department of Modern Chemisty; University of Science and Technology of China; Hefei; China
Department of Chemistry; East China Normal University; Shanghai; China

Received Date: 10 April 1987
Available Online: 15 December 1988

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 od agreement with experimental values.
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EOM/PROPAGATOR CALCULATIONS OF VERTICAL IONIZATION POTENTIALS OF B₂H₆