The electrostatic potential generated by topological atoms. II. Inverse multipole moments

M. Rafat, P. L A Popelier

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    Quantum chemical topology defines finite atoms, whose bounded electron density generates a well-defined electrostatic potential. A multipole expansion based on spherical tensors provides a potential that is formally convergent outside the divergence sphere. Part I of this series [P. L. A. Popelier and M. Rafat, Chem. Phys. Lett.376, 148 (2003)] showed that a continuous multipole expansion expands the convergence region, thereby allowing the electrostatic potential to be evaluated at short range. Here, we propose a different method, based on "inverse" multipole moments, enabling an expansion that converges everywhere. These moments are defined by inverse (i.e., negative) powers of the magnitude of the position vector describing the electron density inside the atom. We illustrate this technique on nitrogen in N2, oxygen in H2 O, and oxygen in the phenolic group of the amino acid tyrosine. The proposed method constitutes a considerable advance over the method presented in Part I. © 2005 American Institute of Physics.
    Original languageEnglish
    Article number204103
    JournalJournal of Chemical Physics
    Issue number20
    Publication statusPublished - 2005


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