Interpretation of Mossbauer Parameters on the Basis of Molecular Orbital Theor

Alfred Trautwein

Contents

Ⅰ. Introduction

Ⅱ. The Energy Expression for a Closed-Shell Configuration

Ⅲ. The Concept of Self-Consistency

Ⅳ. The Limitations of a Free-Ion or Crystal Field Approach

Ⅴ. Molecular Cluster Approach

Ⅵ. Electron Density

1. Ab Initio Calculations

2. Approximate Molecular Orbital Calculations

3. Isomershift and Electronegativities

Ⅶ. Quadrupole Splitting

1. The Electric Field Gradient Tensor

2. Temperature Independent Quadrupole Splitting

3. Temperature Dependent Quadrupole Splitting

4. Magnetically Induced Quadrupole Splitting

Ⅷ. Magnetic Hyperfine Interaction

1. General

2. A Qualitative Example

Ⅸ. Conclusion

Ⅹ. References