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Structure and potential energy function of MgB and MgB2(1A1)

Liu Yu-Fang Han Xiao-Qin Jiang Li-Juan

Structure and potential energy function of MgB and MgB2(1A1)

Liu Yu-Fang, Han Xiao-Qin, Jiang Li-Juan
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  • Abstract views:  3463
  • PDF Downloads:  718
  • Cited By: 0
Publishing process
  • Received Date:  09 July 2009
  • Accepted Date:  28 September 2009
  • Published Online:  15 July 2010

Structure and potential energy function of MgB and MgB2(1A1)

  • 1. (1)College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007,China; (2)College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007,China; Department of Physics and Information Engineering, Shangqiu Normal University, Shangqiu 476000, China; (3)Department of Physics, Xinxiang University, Xinxiang 453003,China

Abstract: Quadratic configuration interaction (QCISD) method has been used to optimize the possible ground state structures of MgB and MgB2 by the 6-311G and 6-311++G(df) basis sets. The potential energy functions of MgB2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of B+MgB and Mg+BB based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.

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