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

1 Scopus citations

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

Access to Document

10.1063/1.1680851

Cite this

@article{2532f054df574ca6b87974d8a1b15f9d,

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.",

author = "Notker R{\"o}sch and Hofacker, \{G. L.\} and Sabin, \{John R.\}",

year = "1974",

doi = "10.1063/1.1680851",

language = "English",

pages = "4009--4015",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

}

TY - JOUR

T1 - Ion-solvent cluster in the vicinity of an electrode

T2 - Semiempirical SCF model including image forces

AU - Rösch, Notker

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.

UR - https://www.scopus.com/pages/publications/36749121833

U2 - 10.1063/1.1680851

DO - 10.1063/1.1680851

M3 - Article

AN - SCOPUS:36749121833

SN - 0021-9606

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this