COMPUTATIONAL CHEMISTRY
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The exam consists in an oral interview. The main part (70% of the interview) is to ensure the ability of the student to identify and expose succinctly theory elements to be used for the solution of a practical problem, set the details of an input and discuss its solution. In the remaining 30% of the interview, general topics of theory, details on methods and algorithms are discussed.
This course provides students of the Laurea Magistrale in chemistry knowledge in molecular mechanics and ab-initio methods. Concepts of quantum mechanics, such as eigenvalues and eigenvectors, the Schroedinger equation, orbital, the variation method and the perturbation theory are the basis of the course and, although already studied during the bachelor, are summarized at the beginning of the course. Students learn not only the basic theory and algorithms used in computational chemistry, but also the advantages and disadvantages of the commonly used methods and their applicability in solving chemical molecular systems.
The molecular mechanics and its application to the study of properties of macromolecules. The energy components. The force field models. Potential energy surfaces. Energy minimization methods. Monte Carlo Method. Search for conformations with the systematic sampling method and with the Metropolis Monte Carlo Method. Molecular Dynamics method. The time-independent Schroedinger equation. The hydrogen atom and the hydrogenic systems. Radial and angular functions for the ground and excited states. Many-electron atoms. The Hartree method. The Slater determinant. The Hartree-Fock method. The Coulomb and Exchange Operators. Orbital and spin angular momentum. L-S Coupling. Atomic states and term symbols. Hund's rules. Electronic structure of molecules. The Born-Oppenheimer approximation. Potential energy surfaces. Dissociation energy. LCAO-MO Method. Hartree-Fock method. Equations of Roothaan-Hartree-Fock. Basis set: GTO and CGTO. Contracted basis sets. Electronic correlation. Density Functional methods, DFT; Post-Hartree-Fock methods: Configuration Interaction (CI) and Multi-Configuration-Self-Consistent Field (MCSCF).
Polyatomic molecules and point group symmetry. Symmetry properties of functions. Structures of polyatomic molecules: SALC. Properties of Hartree-Fock wave functions. The ionization potential and electron affinity, Koopman's theorem. Atomic charges and dipole moment. Determining stationary points of the potential energy surface. Gradient methods. Transition state. Minimum energy paths. Laboratory applications focus on ab initio calculations for small molecules. Calculations with the Roothaan-Hartree-Fock, MP2 and DFT methods for closed shell molecules. Energy dependency from the basis set with and without polarization functions. Geometry optimization: energy, bond lengths and bond angles dependence from the basis sets. Identification of possible isomers and evaluation of their relative stability. Evaluation of the potential energy barrier for a free rotation. Calculation of vibrational frequencies, zero point energy, and thermodynamics quantities. Analysis of normal modes of vibration. Study of a chemical reaction: geometry optimization of the reactants and products, and determination of transition state. Calculation of the reaction enthalpy.
F. Jensen, Introduction to Computational Chemistry, Wiley, New York (1999).
I. N. Levine, Quantum Chemistry, Prentice-Hall, Inc., Englewood Cliffs, New Jersey (1991).
P.W. Atkins and R.S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford (1997).
F. Albert Cotton, Chemical Applications of Group Theory, Wiley-Interscience, New York (1990).
Lectures (32 hours) and computer applications for simple molecular systems (24 hours).
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