Notes on Molecular Orbital Calculations

Written by: John D. Roberts

This is another of the chemistry textbooks that can be found on the CalTech website. It was written by John D. Roberts in 1961 and had at least 14 printings. It was used for a number of years as the assigned textbook for both undergraduate and graduate students at the California Institute of Technology. The primary focus of the text is to teach students how to use the linear combination of atomic orbitals (LCAO) method.

According to the author his textbook is to teach “practicing organic chemists the simple, linear-combination-of-atomic-orbitals (LCAO), molecular-orbital method permits useful calculations of semi-empirical electronic energies of unsaturated molecules with no more than high school algebra.”

Table of Contents on Molecular Orbital Calculations

1. Atomic Orbital Models
Hydrogen-like Orbitals
Bond Formation Using Atomic Orbitals
Bond Orbitals for Atoms Carrying Unshared Electron Pairs
Orbitals for Multiple Bonds
2. Molecular Orbital Calculations, Electronic Energy Levels
The Wave Equation
Molecular Orbitals. The LCAO Method
The Overlap Integral
The Coulomb Integral
The Resonance Integral
Energy levels of H2
Bonding and Antibonding Orbitals
The Hydrogen Molecule
Localized Bonds
Ethylene by the LCAO Method
Butadiene Resonance Energy
The Butadiene Wave Functions
3. Bond Orders. Free-Valence Indexes. And Charge Distributions
The Mobile Bond Order
The Free-Valence Index
Charge Distributions
Self-Consistent Fields
4. Application of Group Theory to Simplification of MO Determinants
The Butadiene Determinant
Symmetry Operations
Character Tables
The Trial Wave Function
C2 Symmetry
5. Aromaticity. The 4n + 2 Rule
Cyclobutadiene by the LCAO Method
The 4n + 2 Rule
6. Molecules with Heteroatoms
7. Nonplanar Systems
Calculation of S13
Nonplanar Intermediates
8. Molecular Orbital Theory and Chemical Reactivity
The Reactivity Problem
Predictions Based on the Ground State
Perturbation Methods
Localization Procedures
Delocalization Procedures
Product Stabilities
9. Approximate Methods
Nonbonding Molecular Orbitals
Approximate Calculations of (E pi)
Orientation in Aromatic Substitution
10. Higher-Order Calculations
Appendix I. Solutions of Typical Exercises in the Use of the LCAO Method
Appendix II. Reprints of Articles on LCAO Calculations
Appendix III. General Bibliography

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Notes on Molecular Orbital Calculations

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