Introduction to Quantum Chemistry and Molecular Modeling.
- Version 1
- by Baudilio Tejerina
- Version 2
- by Baudilio Tejerina
Deletions or items before changed
Additions or items after changed
| 1 | + | '''INTRODUCTION'''
|
||
|---|---|---|---|---|
| 2 | + | |||
| 3 | This course is intended to introduce the students to concepts of theoretical chemistry and molecular modeling. | |||
| 4 | ||||
| 5 | 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. | |||
| 6 | ||||
| 7 | The topics and ideas presented in each section are reinforced with varied exercises, references, and further readings. | |||
| 8 | ---- | |||
| 9 | + | |||
| 10 | + | '''INTRODUCTION'''
|
||
| 11 | ||||
| 12 | ||||
| 13 | The contents of the course is structured as follows: | |||
| 14 | ||||
| 15 | - | + | # The molecular Hamiltonian and the solution of the Schroedinger equation.
|
|
| 16 | - | + | *a.- The HF approximation. Differential equation.
|
|
| 17 | - | + | *b.- The RHHF equations. The algebraic equation.
|
|
| 18 | - | + | # The BO approximation. Geometry Optimization.
|
|
| 19 | - | + | #- Molecular energy and the potential energy surface.
|
|
| 20 | - | + | #- Analysis of the WFN: Molecular properties.
|
|
| 21 | - | + | #- Molecular geometry. The concept of molecular structure. |
|
| 22 | - | + | ||
| 23 | - | + | ||
| 24 | - | + | ||
| 25 | - | + | ||
| 26 | - | + | ||