Ion-solvent cluster in the vicinity of an electrode: Semiempirical SCF model including image forces

Notker Rösch; G. L. Hofacker; John R. Sabin

doi:10.1063/1.1680851

Ion-solvent cluster in the vicinity of an electrode: Semiempirical SCF model including image forces

Notker Rösch, G. L. Hofacker, John R. Sabin

Associate Professorship of Theoretical Chemistry (2008 — 2024)

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

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Abstract

A formalism is developed for an LCAO-MO-SCF calculation of a molecule in the field of its image charge as it approaches a metal surface. The CNDO approximations are then made, and the method is applied to the problem of a solvated sodium ion approaching a metal surface. The results of the calculation are discussed and compared with experimental quantities where possible.

Original language	English
Pages (from-to)	4009-4015
Number of pages	7
Journal	Journal of Chemical Physics
DOIs	https://doi.org/10.1063/1.1680851
State	Published - 1974

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title = "Ion-solvent cluster in the vicinity of an electrode: Semiempirical SCF model including image forces",

abstract = "A formalism is developed for an LCAO-MO-SCF calculation of a molecule in the field of its image charge as it approaches a metal surface. The CNDO approximations are then made, and the method is applied to the problem of a solvated sodium ion approaching a metal surface. The results of the calculation are discussed and compared with experimental quantities where possible.",

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year = "1974",

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AU - Hofacker, G. L.

AU - Sabin, John R.

PY - 1974

Y1 - 1974

N2 - A formalism is developed for an LCAO-MO-SCF calculation of a molecule in the field of its image charge as it approaches a metal surface. The CNDO approximations are then made, and the method is applied to the problem of a solvated sodium ion approaching a metal surface. The results of the calculation are discussed and compared with experimental quantities where possible.

AB - A formalism is developed for an LCAO-MO-SCF calculation of a molecule in the field of its image charge as it approaches a metal surface. The CNDO approximations are then made, and the method is applied to the problem of a solvated sodium ion approaching a metal surface. The results of the calculation are discussed and compared with experimental quantities where possible.

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M3 - Article

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SP - 4009

EP - 4015

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Ion-solvent cluster in the vicinity of an electrode: Semiempirical SCF model including image forces

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