Quantum Chemistry of the Hydrogen Bond
This chapter reviews the quantum-chemical approach to the hydrogen bond, and compares this approach with the theoretical description of other bond types. Morokuma’s partitioning of the hydrogen bond into electrostatic, exchange, polarization, and charge transfer contribution is discussed in some detail. Special attention is given to the construction of density difference maps, as these maps are able to illustrate the bond formation in a rather illuminating way.
KeywordsProton Donor Internuclear Distance Proton Acceptor Hydrogen Bond Energy Occupied Orbital
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