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Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

Version 5
by Baudilio Tejerina
Version 6
by Baudilio Tejerina

Deletions or items before changed

1 This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling. 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. The topics discussed in each section are reinforced with varied exercises, references, and further readings. ---- The contents of the course is structured as follows: #Introduction. # 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]] # The Born-Oppenheimer approximation. Geometry Optimization. # Molecular energy and the potential energy surface. # Analysis of the WFN: Molecular properties. # Molecular geometry. The concept of molecular structure. ---- == $\widehat \left\{H\right\} \Psi = E \Psi$ == #'''INTRODUCTION''' The internal structure of atoms and molecules: Quantum Mechanics.