| Course title | |||||
| 量子化学Ⅱ [Quantum ChemistryⅡ] | |||||
| Course category | technology speciality courses,ets. | Requirement | Credit | 2 | |
| Department | Year | 3～4 | Semester | Spring | |
| Course type | Spring | Course code | 023206 | ||
| Instructor(s) | |||||
| 岩渕 研吾 [IWAFUCHI Kengo] | |||||
| Facility affiliation | Graduate School of Engineering | Office | Email address | ||
| Course description |
| Quantum chemistry is one of important areas in physical chemistry, and is a theoretical approach to understanding molecular properties from electronic states. In this course, students will learn theoretical background, then will execute molecular orbital calculations using a molecular orbital analysis software GMESS. The purpose is to learn a method for interpretation of computational results. |
| Expected Learning |
|
(1) Students should understand the Schroedinger equation, approximation theory (variational method, Huckel method, Hartree-Fock method, etc.), and some applications (Walsh diagram, Woodward-Hoffmann rules, etc.) . (2) Students will be able to perform molecular orbital calculations of small molecules. |
| Course schedule |
|
1) Fundamentals(1):Schroedinger equation 2) Fundamentals(2):Atomic orbitals of hydrogen-like atoms 3) Fundamentals(3):One-center two-electron systems and variational method 4) Fundamentals(4):Slater determinant 5) Fundamentals(5):Multi-electron atom, Pauli exclusion principle and Hund's rule of maximum multiplicity 6) Applications(1):Homonulcear diatomic molecules 7) Applications(2):Orbit-orbit interaction, group theory and molecular orbital 8) Applications(3):Huckel method , Walsh diagram 9) Applications(4):Diels-Alder reaction, Woodward-Hoffmann rules 10) Exercise(1):Instollation of GAMESS, H2 → H + H energy variation 11) Exercise(2):Z-matrix, basis sets 12) Exercise(3):Molecular structures, Vibration analysis 13) Exercise(4):Spin multiplicity, electron correlation energy 14) Exercise(5):Chemical reactions 15 ) Final examination:All topics in this course may be covered |
| Prerequisites |
| PC skills are required. |
| Required Text(s) and Materials |
| 藤永 茂 著「入門分子軌道法」講談社 ISBN4-06-153325-8 |
| References |
| There are many reference books on the topics of quantum chemistry from introductory to advanced level. It will be good experience to search and select your favorite books. |
| Assessment/Grading |
|
Basically, evaluation is made with the results of examination. Quality of reports and examination will be taken into account in evaluation. Distribution of grades in last 3 years H27(2015) S 14% A 45% B 21% C 17% D 2% (total 42 students) H26(2014) S 4% A 28% B 32% C 28% D 14% (total 53) H25(2013) S 4% A 40% B 22% C 24% D 10% (total 50) |
| Message from instructor(s) |
| Course keywords |
| Schroedinger equation, Molecular orbital theory, Atomic orbital, Molecular orbital, HOMO, LUMO |
| Office hours |
| Mail address : iwafuchi.computer@gmail.com |
| Remarks 1 |
| Remarks 2 |
| Related URL |
| Lecture Language |
| Language Subject |
| Last update |
| 3/22/2017 10:39:06 AM |