Slide 1Basics of molecular dynamics simulations Reduction of the quantum problem to a classical one Parameterization of force fields Boundaries, energy minimization, integration…
Molecular SpectroscopyMolecular Spectroscopy The hydrogen atom NC State University Electronic Structure of Hydrogen The Schrödinger equation for hydrogen Separation of variables:…
Slide 1 Slide 1 Chapter 8 Diatomic Molecules Slide 2 Slide 2 Outline Math Prelim.: Systems of Linear Equations – Cramer’s Rule MO Treatment of the H 2 Molecule LCAO Treatment…