Electrostatic and Orbital Interactions in H Bonds

Ab Initio and Density Functional Theory Calculations of Water Dimer 

In general, the interaction energy of two molecular subunits (fragments) A and B 

In their isolated states, the wave functions of A and B may be denoted by and Tg, respectively. When A and B approach each other and we allow these frozen functions to interact, the complex will experience a pure electrostatic interaction, which gives rise to E g. This term is viewed as the MO representation of Pauling s 

Adapted from Ref. [44e] with permission of the American Chemical Society. 

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