Chimica | COMPUTATIONAL CHEMISTRY
Chimica COMPUTATIONAL CHEMISTRY
cod. 0522300005
COMPUTATIONAL CHEMISTRY
| 0522300005 | |
| DIPARTIMENTO DI CHIMICA E BIOLOGIA "ADOLFO ZAMBELLI" | |
| CHEMISTRY | |
| 2015/2016 |
| YEAR OF DIDACTIC SYSTEM 2010 | |
| SECONDO SEMESTRE |
| SSD | CFU | HOURS | ACTIVITY | |
|---|---|---|---|---|
| CHIM/02 | 6 | 48 | LESSONS |
| Objectives | |
|---|---|
| PROVIDE THE KNOWLEDGES ON HOW TO USE THE MAIN PROGRAMS OF COMPUTATIONAL CHEMISTRY. AT THE END OF THE COURSE THE STUDENT MUST KNOW HOW TO USE SUCH COMPUTER PROGRAMS. |
| Prerequisites | |
|---|---|
| A BASIC KNOWLEDGE OF QUANTUM CHEMISTRY IS REQUIRED IN ORDER TO ATTEND THE COURSE. |
| Contents | |
|---|---|
| INTRODUCTION TO THE MOST COMMON METHODS OF MOLECULAR MECHANICS, QUANTUM CHEMISTRY, SEMIEMPIRICAL, AB INITIO AND DFT, FOR THE CALCULATION OF ELECTRONIC ENERGIES, EQUILIBRIUM GEOMETRIES, CONFORMATIONAL STRUCTURES, VIBRATIONAL FREQUENCIES. DETERMINATION OF THE MAIN THERMODYNAMICS QUANTITIES OF A MACROSCOPIC SYSTEM. |
| Teaching Methods | |
|---|---|
| CLASSROOM LECTURES AND COMPUTER EXERCITATIONS. |
| Verification of learning | |
|---|---|
| ONE SINGLE ORAL EXAMINATION. |
| Texts | |
|---|---|
| 1) I. N. LEVINE, “PHYSICAL CHEMISTRY”, MCGRAW HILL 2) D. A. MCQUARRIE, “CHIMICA FISICA: UN APPROCCIO MOLECOLARE”, ZANICHELLI |
| More Information | |
|---|---|
| SLIDES ARE AVAILABLE |
BETA VERSION Data source ESSE3 [Ultima Sincronizzazione: 2016-09-30]
