Course: Electronic Structure Methods.
Duration: 6 weeks
Course start: January 03 2022
Modality: Online
Spanish Language
about the course
About the course
Learn about the atomic and molecular electronic structure along with the basics of approximate methods. In addition, the student will learn the bases to perform computational calculations, determine geometries, electronic energies and molecular properties.
TEMARY
The structure of the Atom
Background of Quantum Mechanics
The Schrödinger equation
Multilectronic Atoms
Hartree-Fock approximation
Born-Oppenheimer approximation
Potential Energy Surface
Ab initio methods
Semi empirical methods
Functional Theory of Density
Molecular Mechanics
Molecular Dynamics and Monte Carlo
Complementary activities:
Practice 1: Geometry optimization
The student will learn the basic input commands to obtain geometries, vibrational frequencies of the study molecule and perform conformational analysis. Different methods and bases will be tested to compare the results. Free viewers such as Avogadro and VMD will be used to visualize the results.
Practice 2: Calculation of molecular properties
The student will learn to calculate different models of molecular charges, dipole moments, electrostatic potential and HOMO and LUMO boundary orbitals that will serve to carry out the Diels-Alder reaction. Finally, they will obtain descriptors of chemical reactivity from the Conceptual Density Functional Theory such as ionization energy and electronic affinity and hardness to evaluate the chemical behavior of a molecule.
Practice 3: Calculation of enthalpy of formation
The student will learn to calculate the enthalpy of formation of a molecule.
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