| Course title | |||||
| 量子化学Ⅱ [Quantum ChemistryⅡ] | |||||
| Course category | technology speciality courses,ets. | Requirement | Credit | 2 | |
| Department | Year | 3～4 | Semester | 1st | |
| Course type | 1st | 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 GAMESS. 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. Corresponding criteria in the Diploma Policy: (B) |
| Course schedule |
|
1) Schroedinger equation 2) Atomic orbitals of hydrogen-like atoms (1) 3) Atomic orbitals of hydrogen-like atoms (2) 4) One-center two-electron systems and variational method 5) Multi-electron atom, Pauli exclusion principle and Hund's rule 6) Molecular orbital and Slater determinant 7) Homonulcear diatomic molecules 8) Orbital-orbital interaction, Huckel method, Bonding and antibonding orbital 9) Heteronuclear diatomic molecules 10) Polyatomic molecules, Walsh diagram, Diels-Alder reaction 11) Instollation of GAMESS, Z-matrix, basis sets, spin multiplicity 12) Molecular orbital calculation of Homonulcear diatomic molecules 13) Molecular orbital calculation of Heteronuclear diatomic molecules 14) Molecular orbital calculation of Polyatomic molecules 15) All topics in this course may be covered Final examination |
| Prerequisites |
| Required Text(s) and Materials |
| No text is specified. Handouts will be distributed in the course. The handouts are prepared based on a textbook cited at the first entry in the Reference publications. |
| 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. 1. 藤永茂：入門分子軌道法，講談社サイエンティフィック(1990) 2. 友田修司：基礎量子化学 - 軌道概念で化学を考える，東京大学出版会 (2007) |
| Assessment/Grading |
| Evaluation will be carried out by class attitude (10%), reports (20%) and the final examination (70%). |
| Message from instructor(s) |
| Course keywords |
| Schroedinger equation, Molecular orbital theory, Atomic orbital, Molecular orbital |
| Office hours |
| Mail address : iwafuchi.computer@gmail.com |
| Remarks 1 |
| Remarks 2 |
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Distribution of grades in last 2 years H30(2018) S 19% A 46% B 21% C 6% D 8% (total 52 students) H29(2017) S 24% A 26% B 24% C 22% D 4% (total 46 students) |
| Related URL |
| Lecture Language |
| Japanese |
| Language Subject |
| Last update |
| 2/3/2020 2:19:12 PM |