Introduction to Quantum Chemistry and Molecular Modeling.
- Version 3
- by Baudilio Tejerina
- Version 4
- by Baudilio Tejerina
Deletions or items before changed
Additions or items after changed
| 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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| 5 | The topics discussed in each section are reinforced with varied exercises, references, and further readings. | |||
| 6 | ---- | |||
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| 9 | The contents of the course is structured as follows: | |||
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| 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 | - | <math> |
+ | == <math>\widehat {H} \Psi = E \Psi </math> ==
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| 20 | #'''INTRODUCTION''' | |||
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| 22 | The internal structure of atoms and molecules: Quantum Mechanics. | |||