Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affnities

摘要

In this chapter we describe two methods being used in computational thermochemistry. The first is Gaussian-2 theory, which is based on a sequence of well-defined ab initio molecular orbital calculations. It has proven to be a useful technique for the calculation of accurate bond energies, enthalpies of formation, ionization potentials, electron affinities, and proton affinities. The second is density functional theory which is developing as a cost-effective procedure for studying molecular properties and energies.