Ab Initio Based Classical Electrostatic Potentials for the Interaction between Molecules and Surfaces
Authors:
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (18) , 7610-7616
Abstract
No abstract availableKeywords
This publication has 13 references indexed in Scilit:
- Ab initiostudy of the surface and interfacial properties of a layered MgO/NiO filmPhysical Review B, 1995
- Water chemistry on surface defect sites: Chemidissociation versus physisorption on MgO(001)The Journal of Chemical Physics, 1994
- Correlation corrected periodic Hartree–Fock study of the interactions between water and the (001) magnesium oxide surfaceThe Journal of Chemical Physics, 1993
- Periodic Hartree–Fock studies of the properties of the Cl2/MgO (001) interfaceThe Journal of Chemical Physics, 1992
- Adsorption, desorption, and surface diffusion kinetics of NH3 on MgO(100)The Journal of Chemical Physics, 1991
- Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductorsJournal of Physics: Condensed Matter, 1990
- Electronic structure and stability of different crystal phases of magnesium oxidePhysical Review B, 1986
- Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systemsPhysical Review B, 1983
- One- and two-electron integrals over cartesian gaussian functionsJournal of Computational Physics, 1978
- Approximate calculation of the correlation energy for the closed shellsTheoretical Chemistry Accounts, 1975