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Updated: Jun 30, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Role of short-range electrostatics in torsional potentials
Michael G Darley1, Paul L A Popelier
1Manchester Interdisciplinary Biocentre, 131 Princess Street, The University of Manchester, Manchester M1 7DN, Great Britain.
Abstract:
A force field needs to decide if it should contain a torsional potential or not. A helpful guide to this decision should come from a quantum mechanical energy partitioning. Here we analyze the energy profiles of eight simple molecules (ethane, hydrogen peroxide, hydrazine, methanol, acetaldehyde, formamide, acetamide and N-methylacetamide) subject to rotation around a torsion angle. Coulomb interaction energies between all atom pairs in a molecule are monitored during the rotation. Atoms are defined as finite electron density fragments by quantum chemical topology, a method that enables well-defined short-range interactions (1-2, 1-3 and 1-4). Energy profiles of Coulomb interaction energies mostly counteract the ab initio energy profiles. This and future work strives to settle ambiguities in current force field design.
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