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van der Waals interaction potentials

B.H. Wells, Stephen Wilson

Open publisher page 47 citations

Abstract

Many-body contributions to van der Waals interaction potentials are discussed using the Hartree-Fock approximation as a zero-order model and diagrammatic many-body perturbation theory to describe electron correlation effects. A perturbation series is obtained for the effects of electron correlation on each of the terms in the expansion of the total interaction energy in its n-body components. Generalizations of the function counterpoise technique are used to allow for basis set superposition effects in calculations of many-body components of interaction energies. Prototype calculations are reported for the helium trimer.

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What this paper is about

Many-body contributions to van der Waals interaction potentials are discussed using the Hartree-Fock approximation as a zero-order model and diagrammatic many-body perturbation theory to describe electron correlation effects. A perturbation series is obtained for the effects of electron correlation on each of the terms in the expansion of the total interaction energy in its n-body components. Generalizations of the function counterpoise technique are used to allow for basis set superposition effects in calculations of many-body components of interaction energies. Prototype calculations are reported for the helium trimer.

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Available abstract

Many-body contributions to van der Waals interaction potentials are discussed using the Hartree-Fock approximation as a zero-order model and diagrammatic many-body perturbation theory to describe electron correlation effects. A perturbation series is obtained for the effects of electron correlation on each of the terms in the expansion of the total interaction energy in its n-body components. Generalizations of the function counterpoise technique are used to allow for basis set superposition effects in calculations of many-body components of interaction energies. Prototype calculations are reported for the helium trimer.

Key concepts: Counterpoise, Electronic correlation, van der Waals force, Perturbation theory (quantum mechanics), Trimer, Interaction energy, Superposition principle, Van der Waals radius

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