THEORIES OF CHEMISORPTION

The following sections are included:

• Introduction

• Theoretical Intermezzo 1. Background to the Extended-Hückel Method and other Semi-Empirical Methods

• Elementary Theory of Chemisorption. One-Dimensional Models

  • ELEMENTARY FREE-ELECTRON GAS MODELS

  • TIGHT-BINDING CALCULATIONS, ALL ATOMS EQUAL; NO HYBRIDIZATION

  • ONE-DIMENSIONAL MODELS, HYBRIDIZATION

    • Physical background

    • Elementary quantum chemistry of the Shockley surface state

• Theoretical Intermezzo 2. Introduction to the Green's Function Method, Application to One-Dimensional Surfaces

  • GREEN'S FUNCTION CALCULATION OF LOCAL DENSITY OF STATES OF OPEN CHAIN

  • THE RESOLVENT METHOD. APPLICATION TO SHOCKLEY SURFACE STATE

• Elementary Quantum Chemistry of Chemisorption to Metal Surfaces. Tamm Surface States, Surface Molecule Limit

  • A MODEL FOR THREE-DIMENSIONAL CHEMISORPTION, BETHE LATTICE APPROXIMATION; THE CONCEPT OF GROUP ORBITALS

• Theoretical Intermezzo 3. Formal Chemisorption Theory

  • THE EXPRESSIONS FOR THE BOND ENERGY

  • RELATIONSHIP WITH HOMO-LUMO AND FRONTIER ORBITAL THEORY

  • RELATIONSHIP WITH BOND-ORDER CALCULATIONS

• The Effect of Electron-Electron Interactions

  • THE UNRESTRICTED VERSUS THE RESTRICTED HARTREE-FOCK APPROXIMATION

  • THE UNRESTRICTED HARTREE-FOCK SOLUTION OF THE NEWNS-ANDERSON CHEMISORPTION MODEL

  • THE EFFECTIVE ONE-CENTER ELECTRON-ELECTRON REPULSION INTEGRAL. TIME-DEPENDENT CHARGE FLUCTUATIONS OF THE CHEMISORBED STATE

    • The physical picture

• Application of Bethe Lattice Method to CO and H Chemisorption

  • THE VALENCE ELECTRON STRUCTURE OF A TRANSITION METAL SURFACE

  • ATOP AND BRIDGE COORDINATION OF CO AND H

  • COORDINATION OF CO TO DIFFERENT F.C.C. TRANSITION METAL SURFACES

• Free-Electron Approaches to Chemisorption. Some First-Principle Calculations

• References