Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

Version 1
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Version 6
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1 This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling.
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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.
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The topics and ideas presented in each section are reinforced with varied exercises, references, and further readings.
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The topics discussed in each section are reinforced with varied exercises, references, and further readings.
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9 The contents of the course is structured as follows:
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1.- The molecular Hamiltonian and the solution of the Schroedinger equation.
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#Introduction.
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# 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]]
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1a. The HF approximation. Differential equation.
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# The Born-Oppenheimer approximation. Geometry Optimization.
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1b.- The RHHF equations. The algebraic equation.
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# Molecular energy and the potential energy surface.
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# Analysis of the WFN: Molecular properties.
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2. The BO approximation. Geometry Optimization.
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# Molecular geometry. The concept of molecular structure.
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3.- Molecular energy and the potential energy surface.
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== <math>\widehat {H} \Psi = E \Psi </math> ==
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4.- Analysis of the WFN: Molecular properties.
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#'''INTRODUCTION'''
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5.- Molecular geometry. The concept of molecular structure.
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The internal structure of atoms and molecules: Quantum Mechanics.