This first book in a two-volume set enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. It covers a wide range of subjects including the following topics:
- Excited states, molecular electrostatic potentials, and intermolecular interactions
- Clusters and solids, electronic stress, and electron affinity difference
- The information theory and the virial theorem
- The role of the ionization potential
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