Byrd Edward F C, Rice Betsy M
U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005-5069, USA.
J Phys Chem A. 2009 Jan 8;113(1):345-52. doi: 10.1021/jp807822e.
In this study a variety of methods were used to compute the energies for lattice enthalpies and gas phase heats of formation of the ionic constituents used in Born-Fajans-Haber cycles to produce solid phase heats of formation of molecular ionic energetic crystals. Several quantum mechanically based or empirical approaches to calculate either the heat of formation of the ionic constituents in the gas phase (deltaH(o)f(g)) or the lattice enthalpy (deltaH(o)Lattice) were evaluated. Solid phase heats of formation calculated from combinations of deltaH(o)f(g) and deltaH(o)Lattice determined through various approaches are compared with experimental values for a series of molecular energetic salts with 1:1, 2:1 and 2:2 charge ratios. Recommendations for combinations of deltaH(o)f(g) and deltaH(o)Lattice to produce best agreement with experiment are given, along with suggestions for improvements of the methods.
在本研究中，使用了多种方法来计算用于玻恩-法扬斯-哈伯循环中以生成分子离子型含能晶体固相生成热的离子成分的晶格焓和气相生成热的能量。评估了几种基于量子力学或经验的方法，以计算气相中离子成分的生成热（ΔH⁰f(g)）或晶格焓（ΔH⁰Lattice）。将通过各种方法确定的ΔH⁰f(g)和ΔH⁰Lattice的组合计算得到的固相生成热与一系列电荷比为1:1、2:1和2:2的分子含能盐的实验值进行了比较。给出了使ΔH⁰f(g)和ΔH⁰Lattice的组合与实验结果最佳吻合的建议，以及对这些方法改进的建议。
