Semiempirical models for image electrostatics. I. Bare external charge

Vitaly A. Rassolov, Mark A Ratner, John A. Pople

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A modified semiempirical Pariser-Parr-Pople (PPP) model for the simulation of dielectric properties of metal is developed and analyzed. The model Hamiltonian exactly described the long-range electrostatic interactions. A direct minimization self-consistent field (SCF) method is modified for fast convergence of the wave functions of the large clusters. The density reduction allowed the use of smaller magnitude off-diagonal one-electron matrix elements, which largely changed the spectral density of the SCF orbitals. The model Hamiltonian is used for the study of the interaction potential between the charged molecules and the dielectric and metallic surfaces.

Original languageEnglish
Pages (from-to)2062-2066
Number of pages5
JournalJournal of Chemical Physics
Volume114
Issue number5
DOIs
Publication statusPublished - 2001

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Hamiltonians
Electrostatics
electrostatics
self consistent fields
Spectral density
Wave functions
Coulomb interactions
Dielectric properties
dielectric properties
Metals
interactions
wave functions
orbitals
Molecules
optimization
Electrons
matrices
metals
molecules
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Semiempirical models for image electrostatics. I. Bare external charge. / Rassolov, Vitaly A.; Ratner, Mark A; Pople, John A.

In: Journal of Chemical Physics, Vol. 114, No. 5, 2001, p. 2062-2066.

Research output: Contribution to journalArticle

Rassolov, Vitaly A. ; Ratner, Mark A ; Pople, John A. / Semiempirical models for image electrostatics. I. Bare external charge. In: Journal of Chemical Physics. 2001 ; Vol. 114, No. 5. pp. 2062-2066.
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