An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method
- 22 March 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 108 (12) , 4772-4782
- https://doi.org/10.1063/1.475888
Abstract
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 H 2 O , CH 3 OH , CH 2 Cl 2 , CH 3 CN , (CH 3 ) 2 CO , and (CH 3 ) 2 SO . 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.Keywords
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