Correlated Monte Carlo wave functions for some cations and anions of the first row atoms

J. W. Moskowitz; Kevin Schmidt

doi:10.1063/1.463938

Correlated Monte Carlo wave functions for some cations and anions of the first row atoms

J. W. Moskowitz, Kevin Schmidt

Physics

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54 Scopus citations

Abstract

We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li⁺ through Ne ⁺) and anions (B^- through F^-). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinities differ on the average by 0.07 eV.

Original language	English (US)
Pages (from-to)	3382-3385
Number of pages	4
Journal	The Journal of chemical physics
Volume	97
Issue number	5
DOIs	https://doi.org/10.1063/1.463938
State	Published - 1992

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.463938

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title = "Correlated Monte Carlo wave functions for some cations and anions of the first row atoms",

abstract = "We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li+ through Ne +) and anions (B- through F-). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinities differ on the average by 0.07 eV.",

author = "Moskowitz, {J. W.} and Kevin Schmidt",

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T1 - Correlated Monte Carlo wave functions for some cations and anions of the first row atoms

AU - Moskowitz, J. W.

AU - Schmidt, Kevin

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N2 - We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li+ through Ne +) and anions (B- through F-). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinities differ on the average by 0.07 eV.

AB - We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li+ through Ne +) and anions (B- through F-). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinities differ on the average by 0.07 eV.

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DO - 10.1063/1.463938

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JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 5

ER -

Correlated Monte Carlo wave functions for some cations and anions of the first row atoms

Abstract

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