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Updated: Feb 24, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Image method for electrostatic energy of polarizable dipolar spheres
Kyle S Gustafson1, Guoxi Xu1, Karl F Freed2
1Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA.
Abstract:
The multiple-scattering theory for the electrostatics of many-body systems of monopolar spherical particles, embedded in a dielectric medium, is generalized to describe the electrostatics of these particles with embedded dipoles and multipoles. The Neumann image line construction for the electrostatic polarization produced by one particle is generalized to compute the energy, forces, and torques for the many-body system as functions of the positions of the particles. The approach is validated by comparison with direct numerical calculation, and the convergence rate is analyzed and expressed in terms of the discontinuity in dielectric contrast and particle density. As an illustration of this formalism, the stability of small particle clusters is analyzed. The theory is developed in a form that can readily be adapted to Monte Carlo and molecular dynamics simulations for polarizable particles and, more generally, to study the interactions among polarizable molecules.
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