Course: Quantum Chemistry I
Duration: 6 weeks
Course start: January 31, 2022
Clase GRATIS: 1 de noviembre del 2025
Validez oficial/curricular por la red SEP-CONOCER ECO301
Modality: Online
Spanish Language
Profesor: Dra BRENDA MANZANILLA
Formación y reconocimiento SNI: Licenciatura en Química, M en C en Química Bioorgánica, Doctorado en Química, Investigador SNII nivel C
Productividad: 6+ artículos científicos
About the course
Objective: to acquire the formative knowledge of Quantum Chemistry to understand the behavior of atoms and molecules mathematically, which allows us to understand what computers do to study molecules with the different computational tools.
TEMARY
Introduction to Quantum Mechanics
Blackbody radiation
Photoelectric effect
The de Broglie hypothesis
The uncertainty principle
Postulates of Quantum Mechanics
Time Independent Schrödinger Equation
Wave function meaning
Operators
The Particle in a Box
Harmonic Oscillator Model
Tunnel effect
Angular Moment Model
The Hydrogen Atom
Rigid Rotor
Periodic table: ionization energy and electron affinity
Multilectronic Atoms
o Approximate methods
Computational Practice: Geometry optimization, frequency calculation and obtaining IR spectra. The student will learn the basic commands to obtain vibrational geometries and frequencies of the study molecule to obtain IR spectra. Free viewers such as Avogadro will be used to visualize the results. This is intended to relate the harmonic oscillator model and approximate methods with experimental data.
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