Light and Molecules

Mario Barbatti's Research Group

Course: Theoretical Aspects in Organic Femtochemistry

L1 Photochemistry and photophysics: overview
  • Introduction
  • Basic concepts
  • Case study: ESIPT
L2 Born-Oppenheimer approximation and beyond
  • Adiabatic x diabatic
  • TD formulation
  • TI formulation
  • Classical limit of nuclear motion
L3 Methods for excited states
  • CI
  • CC
  • MR (CI and PT2)
  • Overview
L4 Case studies I
  • 7AI dimer
  • CH…Cl bonds
L5 Conical intersections
  • Linear approximation around a crossing
  • The branching space
  • Characteristics of a conical intersection
  • Finding conical intersections
L6 Transition probabilities and couplings
  • Fermi’s golden rule
  • Transition dipoles
  • Nonadiabatic transitions
L7 Case studies II
  • Formamide in frozen matrices
  • Prebiotic synthesis of nucleic acids
  • Isolated nucleobases
  • Tautomers and solvents
  • Microsolvated 2-aminopurine
L8 Methods for dynamics I: semiclassical propagation
  • Semi-classical propagation
  • Surface hopping: algorithm
  • Surface hopping: overview
  • Nuclear ensemble
  • Effects of sampling
L9 Methods for dynamics II: a hierarchy of methods
  • Wavepacket propagation
  • Multiple spawning
  • Semi-classical propagation
L10 Computational chemistry: critical appraisal
  • Dependence on the method
  • Single reference methods
  • The best strategy