An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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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 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.
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The following article appeared in Journal of Chemical Physics 108 (1998: 4772, and may be found at doi:10.1063/1.475888.