Theory and application of fluctuating-charge models
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This document discusses fluctuating charge models, which map molecules to electrical circuits by representing atomic charges as voltages and charge-charge interactions as capacitances. It introduces the QEq model, which has problems with metallicity and incorrect charge transfer asymptotics. The document then presents the new QTPIE model, which addresses these issues by representing charges as charge transfer variables between atoms and incorporating an exponential distance-dependent attenuation of voltages. This gives QTPIE the correct charge behavior for dissociated systems.
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Editor's Notes
- #23: Thus the chemical potential is the key concept underlying the workings of the QEq model. We can consider individual atoms as subsystems on which we can define atomic chemical potentials. Then in equilibrium, the QEq model postulates that the chemical potential on each atom is equal, and this therefore defines a unique atomic charge for each atom.