Quantum Chemistry Lecture Notes Pdf

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Table of Contents

1. Origins of Quantum Theory
2. Wave-Particle Duality
3. The Schrödinger Equation
4. Particle in a Box
5. Operators and Expectation Values
6. The Hydrogen Atom
7. Approximation Methods
8. Multi-electron Atoms
9. Chemical Bonding – H₂⁺ and H₂
10. Glossary of Key Terms

8. Molecular Electronic Structure

• Molecular orbitals (MO) theory: Linear combination of atomic orbitals (LCAO-MO), bonding/antibonding, HOMO/LUMO concept.
• Potential energy surfaces (PES): Reaction coordinates, minima and transition states, intrinsic reaction coordinate (IRC).
• Geometry optimization: Energy gradients, Hessian, convergence criteria.
• Vibrational analysis: Harmonic approximation, normal modes, IR and Raman activity (selection rules).

2.2. The Schrödinger Equation

• Time-dependent vs. time-independent forms
• The Hamiltonian operator
• Born interpretation of the wavefunction ($|\psi|^2$ as probability density)
• Normalization and orthogonality