Potential-derived point-charge model study of electrostatic interaction energies in some hydrogen-bonded systems.

Abstract

Mulliken's atomic changes (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogen-bonded complexes. The results of the above-mentioned models are compared with the more accurate results of segmental multipole moment (SMM) expansion, and… (More)

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