The paper specifies an unambiguous basic relationship between the published results of ab initio calculations of lattice energies, E L,and heats of sublimation, ΔH s,of individual energetic materials. In this relatio...The paper specifies an unambiguous basic relationship between the published results of ab initio calculations of lattice energies, E L,and heats of sublimation, ΔH s,of individual energetic materials. In this relationship,the ΔH s value has been replaced by heats of fusion, ΔH m,tr . Thereby its unambiguity has been lost,and the similarity of details of molecular structure begins to be of decisive importance. The resulting partial relationships,together with the basic relationship,have been used for prediction of ΔH s,and ΔH m,tr values of technically attractive polynitro compounds.展开更多
文摘The paper specifies an unambiguous basic relationship between the published results of ab initio calculations of lattice energies, E L,and heats of sublimation, ΔH s,of individual energetic materials. In this relationship,the ΔH s value has been replaced by heats of fusion, ΔH m,tr . Thereby its unambiguity has been lost,and the similarity of details of molecular structure begins to be of decisive importance. The resulting partial relationships,together with the basic relationship,have been used for prediction of ΔH s,and ΔH m,tr values of technically attractive polynitro compounds.
