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Introduction to Quantum Chemistry and Molecular Modeling.

by Baudilio Tejerina

Version 4
by Baudilio Tejerina
Version 6
by Baudilio Tejerina

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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., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.