Open AccessStructure and potential energy function of MgB and MgB2(1A1)
Author(s) -
Han Xiao-Qin,
Lijuan Jiang,
Yufang Liu
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.4542
Subject(s) - potential energy , dissociation (chemistry) , ground state , physics , molecule , quadratic equation , bond dissociation energy , function (biology) , atomic physics , energy (signal processing) , statistical physics , materials science , chemistry , quantum mechanics , mathematics , geometry , evolutionary biology , biology
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.