Theory of Hydrogen Bonding in Water
Among the various types of intermolecular interactions, the hydrogen bond plays the most significant role in determining the structure and properties of molecular systems of importance to chemistry and biology. The phenomenon of hydrogen bonding has been investigated extensively by a variety of spectroscopic and other physical methods and the subject has been reviewed by several authors.(442, 453, 777, 844) Electronic theories of hydrogen bonding were discussed by Bratoz(112) in 1966 and some of the recent molecular orbital studies have been reviewed by Murthy and Rao.(779) Advances in theory of the hydrogen bond in the last few years have mainly been due to: (a) the availability of all-valence-electron semiempirical molecular orbital theories, which have rendered calculations on molecular systems up to 50 atoms fairly straightforward, and (b) the new generation of computers, which have made possible nonempirical (ab initio) self-consistent field calculations on relatively large systems. In this chapter we shall examine how recent theoretical studies are able to predict various properties of hydrogen bonds in water and throw light on the mechanism of hydrogen bonding. Some of the important aspects we shall be interested in are: dissociation energy, charge distribution, geometry, proton potential function and spectroscopic properties. Before specifically discussing water, we shall survey the early theoretical treatments of the hydrogen bond and briefly describe the recent theoretical methods.
KeywordsHydrogen Bond Energy Water Dimer Linear Dimer Minimum Energy Configuration Dimerization Energy
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