Additional Computational Labs
GROUP 1: EQUILIBRIUM STRUCTURES AND TRANSITION STATES, MOLECULAR VIBRATIONS, CALCULATION OF REACTION ENERGIES, ISOMERS, VIBRATIONAL AND NMR SPECTRA
Introduction to IQmol: Exploring potential energy surfaces
Reaction Mechanics and Transition States
Predicting Trends in Ring Strain of Cycloalkanes
Computing Franck-Condon Factors
GROUP 2: MOLECULAR ORBITAL THEORY
Bonding and Molecular Orbitals
Group Activity: Molecular orbitals and bonding: What do unpaired electrons do?
Interpreting the Results of Hartree-Fock Calculations: Ionized States and Koopmans Theorem
Molecular Orbitals of Diatomic Molecules in Their Lowest Singlet and Triplet States
GROUP 3: ELECTRONICALLY EXCITED STATES
Electronically Excited States: Calculations by Configuration Interaction Singles Method
GROUP 4: ADVANCED MOLECULAR ORBITAL THEORY AND BONDING CONCEPTS
Natural Bond Orbital (NBO) Analysis: Formaldehyde Example
