Density Functional Calculations of Solid State Heats of Formation

摘要

It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches: formation reactions, atomization processes or isodesmic reactions. For larger molecules, some empirical correction terms are necessary, even when using density functional methods. Conversion of gas phase values to liquid and/or solid state heats of formation can be done by means of relationships that permit heats of vaporization and sublimation and lattice energies to be predicted from molecular surface electrostatic potentials. We describe in detail a procedure that we have developed, and present and analyze the results obtained for a group of proposed energetic compounds.