Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

Version 4
by Baudilio Tejerina
Version 6
by Baudilio Tejerina

Deletions or items before changed

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1 This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.
3 A practical approach will be used guiding the student from the fundamental theoretical background to the practical aspects of the models: definition, analysis and interpretation.
5 The topics discussed in each section are reinforced with varied exercises, references, and further readings.
6 ----
9 The contents of the course is structured as follows:
11 #Introduction.
12 # The molecular Hamiltonian and the solution of the Schroedinger equation.[[BR]]a.- The Hartree-Fock (HF) approximation. Differential equation.[[BR]]b.- The Roothaan-Hall equations. The algebraic equation.[[BR]]
13 # The Born-Oppenheimer approximation. Geometry Optimization.
14 # Molecular energy and the potential energy surface.
15 # Analysis of the WFN: Molecular properties.
16 # Molecular geometry. The concept of molecular structure.
17 ----
18 == \widehat {H} \Psi = E \Psi ==
22 The internal structure of atoms and molecules: Quantum Mechanics.