COMPUTATIONAL CHEMISTRY
None
Learning will be verified via the discussion of a selected chemical problem and the motivated suggestion of appropriate computational methods for its solution by the student.
This lecture course provides students with information on molecular mechanics, ab initio methods and computer simulations of condensed phase systems.
An initial recalling of fundamental concepts (e.g. eigensystems, Schroedinger equation, molecular orbitals, variational and perturbative methods) will be carried out, followed by the presentation of the numerical methods in statistical simulations. Students will learn the basic theory and algorithmic aspects of methods employed in computational chemistry, advantages and shortcomings of the most common methods, as well as the practicalities needed to exploit the latter to solve chemical problems.
Schroedinger equation. Born-Oppenheimer approximation and potential energy surfaces. Hydrogen-like atoms/ions. Wave functions for ground and excited states. Many-electron atoms and Slater determinants. Hartree-Fock method and its derivatives using finite basis sets. Atomic basis sets. Geometry optimization: dependency of distances and angles on the basis set employed. Isomers and relative stability. Energy barriers for common process in chemistry. Vibrational frequencies, zero point energy and thermodynamic corrections. Complete study of a reactive process: from thermodynamics to kinetics. Molecular properties: ionization potential, electron affinity, Koopman's theorem and multipole moments.
Molecular Mechanics and its applications to large molecular systems. Force fields and minimization methods. Monte Carlo methods and stochastic simulations or minima search. Molecular dynamics and time dependent properties.
A. Leach; Molecular Modelling: Principles and Applications
ISBN-13: 978-0582382107
ISBN-10: 0582382106
Frontal lectures (32 h) and computer practicals (24 h).