Application of self consistent reaction field theory to thermally induced exothermic reaction in energetic molecules

作者：Miller Michael; Owens Frank J^*

来源：Computational and Theoretical Chemistry, 2012, 989: 86-89.

DOI：10.1016/j.comptc.2012.03.010

• Density functional theory
• Continuum model of liquids
• Bond dissociation energy

Because thermally induced exothermic reactions in energetic molecules occur in the melt, theoretical calculations of initial reaction steps should be modeled in the liquid phase. Here we present a first attempt to address this problem by calculating bond dissociation energies for the initial step in the molten phase of energetic materials employing density functional theory and the self consistent reaction field model of the liquid state. The bond dissociation energies for removal of NO2 from a number of energetic molecules are calculated using the same basis set in the gas and the liquid enabling comparison of results.

• 出版日期2012-6-1