Force related atomic multipoles in planar molecules. Derivation of atomic quadrupole and octupole moments

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Abstract

Atomic multipoles as defined by current methods generally do not account for forces in molecules that arise from external electrostatic fields. It is pointed out that such forces and the electrostatic potential that the molecule itself generates are both determined by the molecular multipolar tensors. The latter constitute therefore the fundamental molecular constants that determine the molecular electrostatics apart from polarization. In general the multipolar tensors include contributions from the atomic multipoles and their fluxes. In planar molecules, however, the perpendicular charge flux is zero by symmetry. This gives rise to a (previously introduced) formalism that extracts analytical, force‐related, atomic multipoles from the molecular multipolar tensors. This formalism is extended in this work to include force‐related (FR) atomic quadrupoles and octupoles in planar molecules. The properties of the FR atomic multipoles, including their perpendicular fluxes, are discussed and some formal theoretical and computational advantages that characterize them are indicated. As an example, the electrostatics of OCS, including the molecular electrostatic potential and the forces on the nuclei due to an external point charge, is discussed.

Original languageEnglish
Pages (from-to)91-105
Number of pages15
JournalJournal of Computational Chemistry
Volume12
Issue number1
DOIs
StatePublished - 1 Jan 1991

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