| Recommended semester: 6th or 7th semester |
| Scope and form: Combined theory and exercises. |
| Evaluation: Written exam and approval of reports
|
| Examination: 13-scale |
| Previous course: 91361 |
| Prerequisites: 10911 / 01901 / 01902 |
| Participant limitation: Min. 8 Max. 36 |
| Aim: To familiarize the students with the quantum concepts that are underlying all of chemistry. To acquaint the students with the theoretical background needed to use the modern molecular modelling techniques. To acquire practical experience with molecular modeling techniques.To enable the students to understand the modern chemical literature. |
| Contents: The Schrödinger equation is introduced. The electronic structures of atoms and molecules are discussed. The quantum theory of the chemical bond. Vibrational states of diatomic molecules. Polyatomic molecules, including hydrocarbons. pi-electron theory and the Woodward-Hoffmann rules. The practical part is carried out by using PC's and graphical UNIX workstations to perform molecular modeling on selected chemical problems. |
| Contact: Irene Shim, building 375, (+45) 4525 5432, shim@kemi.dtu.dk |
| Department: 026 Department of Chemistry |
| Course URL: http://sgi2.ifak.dtu.dk/~ishim/26260.html |
| Keywords: molecular modeling, quantum chemistry, chemical bond, electronic structure, chemical reactivity |
| Updated: 25-06-2001 |
