Chemistry, Ames Laboratory
Journal or Book Title
Journal of Physical Chemistry
The method of localized charge distributions, originally implemented for semiempirical molecular orbital (MO) theory, is reintroduced and implemented for ab initio self-consistent field MO theory. This theory is then used in conjunction with localized second-order M!illler-Plesset (MP2) pair energies to analyze the hydrogen bond in the water dimer. It is found that this hydrogen bond can be explained as the competition between the intrawater electronic kinetic energy pressure and the interwater potential energy suction.
American Chemical Society
Jensen, Jan H. and Gordon, Mark S., "Ab Initio Localized Charge Distributions: Theory and a Detailed Analysis of the Water Dimer-Hydrogen Bond" (1995). Chemistry Publications. 283.