Journal or Book Title
Journal of Chemical Physics
The accuracy and efficiency of an approximate formula for the intermolecular Pauli repulsion between closed shell molecules, derived earlier [Mol. Phys. 89, 1313 (1996)], is demonstrated for dimers of H2O, CH3OH, CH2Cl2, CH3CN, (CH3)2CO, and (CH3)2SO. The energy derivative with respect to a Cartesian coordinate and rigid rotation about the center-of-mass (torques) are presented. The Pauli repulsion energy term is then combined with the Coulomb and classical induction energy terms of the effective fragment potential method [J. Chem. Phys. 105, 1968, 11081 (1996)] to give a general intermolecular interaction potential. This potential is applied to water and methanol clusters.
Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Jensen, Jan H. and Gordon, Mark S., "An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method" (1998). Chemistry Publications. 308.