The HeNe interatomic potential from multiproperty fits and Hartree-Fock calculations

Mark Keil; Laurie J. Danielson; Udo Buck; Jens Schleusener; Friedrich Huisken; Thomas W. Dingle

doi:10.1063/1.454991

The HeNe interatomic potential from multiproperty fits and Hartree-Fock calculations

Mark Keil, Laurie J. Danielson, Udo Buck, Jens Schleusener, Friedrich Huisken, Thomas W. Dingle

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

New high-resolution differential scattering cross sections are reported for the HeNe interaction. These experimental results are combined with Hartree-Fock calculations in constructing a highly accurate interatomic potential. The new potential is capable of reproducing all available experimental data judged to be sufficiently reliable. This includes properties that are highly sensitive to the very weak attractive well and its outer bowl, in addition to the weakly repulsive wall. The potential is compared to those previously proposed for HeNe, particularly to one obtained by direct inversion of differential cross section data of similarly high quality. The potential crosses through zero at σ = 2.699 Å; its minimum occurs at r_m = 3.029 Å with a depth of ε = 1.83 meV.

Original language	English
Pages (from-to)	2866-2880
Number of pages	15
Journal	Journal of Chemical Physics
Volume	89
Issue number	5
DOIs	https://doi.org/10.1063/1.454991
State	Published - 1 Jan 1988
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "New high-resolution differential scattering cross sections are reported for the HeNe interaction. These experimental results are combined with Hartree-Fock calculations in constructing a highly accurate interatomic potential. The new potential is capable of reproducing all available experimental data judged to be sufficiently reliable. This includes properties that are highly sensitive to the very weak attractive well and its outer bowl, in addition to the weakly repulsive wall. The potential is compared to those previously proposed for HeNe, particularly to one obtained by direct inversion of differential cross section data of similarly high quality. The potential crosses through zero at σ = 2.699 {\AA}; its minimum occurs at rm = 3.029 {\AA} with a depth of ε = 1.83 meV.",

author = "Mark Keil and Danielson, {Laurie J.} and Udo Buck and Jens Schleusener and Friedrich Huisken and Dingle, {Thomas W.}",

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AU - Danielson, Laurie J.

AU - Buck, Udo

AU - Schleusener, Jens

AU - Huisken, Friedrich

AU - Dingle, Thomas W.

PY - 1988/1/1

Y1 - 1988/1/1

N2 - New high-resolution differential scattering cross sections are reported for the HeNe interaction. These experimental results are combined with Hartree-Fock calculations in constructing a highly accurate interatomic potential. The new potential is capable of reproducing all available experimental data judged to be sufficiently reliable. This includes properties that are highly sensitive to the very weak attractive well and its outer bowl, in addition to the weakly repulsive wall. The potential is compared to those previously proposed for HeNe, particularly to one obtained by direct inversion of differential cross section data of similarly high quality. The potential crosses through zero at σ = 2.699 Å; its minimum occurs at rm = 3.029 Å with a depth of ε = 1.83 meV.

AB - New high-resolution differential scattering cross sections are reported for the HeNe interaction. These experimental results are combined with Hartree-Fock calculations in constructing a highly accurate interatomic potential. The new potential is capable of reproducing all available experimental data judged to be sufficiently reliable. This includes properties that are highly sensitive to the very weak attractive well and its outer bowl, in addition to the weakly repulsive wall. The potential is compared to those previously proposed for HeNe, particularly to one obtained by direct inversion of differential cross section data of similarly high quality. The potential crosses through zero at σ = 2.699 Å; its minimum occurs at rm = 3.029 Å with a depth of ε = 1.83 meV.

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The HeNe interatomic potential from multiproperty fits and Hartree-Fock calculations

Abstract

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