Theoretical Chemistry

Written by: Jack Simons (University of Utah)

Along with a textbook on Theoretical Chemistry, there’s streaming lecture videos on electronic structure theory, a link to a site of lectures from a workshop on molecular anions and lectures presented at an ACF PRF summer school session on theoretical chemistry.

Jack Simons, Professor of Chemistry at the University of Utah is building what he calls a ‘Self-Guided Introduction for College Students’ to Theoretical Chemistry.

Unfortunately, the materials are presented using frames and may not be entirely viewable on all devices.

Table of Contents for Theoretical Chemistry Textbook

  1. The Roles of Theory in Chemistry
    1. Theory provides equations connecting measured quantities to molecule-level properties
      1. An example from chemical kinetics
      2. An example from spectroscopy
    2. Theory provides concepts that help us systematize trends in measured properties
      1. Oxidation numbers and electronegatives
      2. Lewis acid-base concepts
      3. Woodward- Hoffmann rules
    3. Theory allows us to simulate molecular behavior using computers
      1. Diffusion of gases in a polymer
      2. Solvation of anions in water clusters
  2. The Laboratory-Theory Interface: What do Experiments Measure?
    1. Instrumental responses are often highly precise
    2. The relations between experimental signals and molecular quantities often are imprecise
    3. Why Can Experiments Not Directly Determine Molecular Properties?
      1. Experiments usually provide quantum-level data
      2. Our concepts and molecular models are often cast in classical language
  3. What is Present Day Theoretical Chemistry About?
    1. Electronic structure theory describes the motions of the electrons and produces energy surfaces
      1. The Underlying Theoretical Basis
      2. What is Learned from an Electronic Structure Calculation?
      3. Present Day Challenges in Structure Theory
        1. Orbitals form the starting point; what are the orbitals?
        2. The imperfections in the orbital-level picture are substantial
        3. Going beyond the simplest orbital model is sometimes essential
        4. For realistic accuracy, improvements to the orbital picture are required
        5. Density Functional Theory (DFT) is an alternative that is attracting much attention
        6. Efficient and widely distributed computer programs exist for carrying out electronic structure calculations
    2. Molecular and chemical dynamics describes the motions of the atoms within the molecule and the surrounding solvent
      1. Classical Newtonian Dynamics Can Often Be Used
        1. A collision between an atom and a diatomic molecule
          1. The coordinates in which the kinetic energy has no cross terms
          2. The Hamiltonian or total energy
          3. The conjugate momenta
          4. The equations of motion
          5. The initial conditions
          6. Computer time requirements
        2. Monitoring the outcome of a classical trajectory
      2. Sometimes Quantum Dynamics are Required
        1. What needs to be done to apply the Schrödinger equation?
          1. An initial wave function must be given
          2. Time propagation of the wave function must be effected- the basis expansion approach
          3. Time propagation of the wave function can be effected using Feynman path integrals instead
        2. How is information extracted from a quantum dynamics simulation?
      3. Present Day Challenges in Chemical Dynamics
        1. Large Biomolecules and Polymers
        2. Mixed Classical and Quantum Dynamics
        3. The Car-Parrinello Method
    3. Statistical mechanics provides the framework for studying large collections of molecules and tells us how to average positions and velocities to properly simulate the laboratory distribution of molecules
      1. The framework of statistical mechanics provides efficient equations for computing thermodynamic properties from molecular properties
        1. The Boltzmann population equation
        2. The limit for systems containing many molecules
        3. The connection with thermodynamics
      2. Statistical mechanics gives equations for probability densities in coordinate and momentum space
      3. Present Day Challenges in Statistical Mechanics
   

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Theoretical Chemistry

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