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Full-Text Articles in Physical Sciences and Mathematics
A Regularized And Renormalized Electrostatic Coupling Hamiltonian For Hybrid Quantum-Mechanical–Molecular-Mechanical Calculations, Pradip K. Biswas, Valentin Gogonea
A Regularized And Renormalized Electrostatic Coupling Hamiltonian For Hybrid Quantum-Mechanical–Molecular-Mechanical Calculations, Pradip K. Biswas, Valentin Gogonea
Chemistry Faculty Publications
We describe a regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical (QM)–molecular-mechanical (MM) calculations. To remedy the nonphysical QM/MM Coulomb interaction at short distances arising from a point electrostatic potential (ESP) charge of the MM atom and also to accommodate the effect of polarized MM atom in the coupling Hamiltonian, we propose a partial-wave expansion of the ESP charge and describe the effect of a s-wave expansion, extended over the covalent radius rc, of the MM atom. The resulting potential describes that, at short distances, large scale cancellation of Coulomb interaction arises intrinsically from the localized expansion of the …