| 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) | |||||
| 富樫 理恵 [TOGASHI Rie] | |||||
| Facility affiliation | Graduate School of Engineering | Office | afjgxte/L1151 | 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. The purpose is to learn a method for interpretation of computational results. This is a course held by a part-time instructor. This syllabus is subject to change by the faculty member due to lectures. |
| Expected Learning |
|
(1) Students should understand the Schrodinger equation, electronic structures of atoms and diatomic molecules, orbital-orbital interaction, and approximation theory (variational method, Huckel method, Hartree-Fock method, etc.). (2) Students will be able to perform molecular orbital calculations of small molecules. Corresponding criteria in the Diploma Policy: (B) |
| Course schedule |
|
1) Schrodinger equation 2) Atomic orbitals of hydrogen-like atoms (1) 3) Atomic orbitals of hydrogen-like atoms (2) 4) Atomic orbitals of hydrogen-like atoms (3) 5) Visualization of atomic orbitals using a software 6) One-center two-electron systems and variational method 7) Multi-electron atom, Pauli exclusion principle and Hund's rule 8) Molecular orbital and Slater determinant 9) Orbital-orbital interaction, Huckel method, Bonding and antibonding orbital 10) Introduction of molecular orbital analysis software 11) Homonulcear diatomic molecules 12) Heteronuclear diatomic molecules 13) Polyatomic molecules 14) Molecular orbital calculation and visualization of molecular orbitals using a software 15) All topics in this course may be covered. Final examination |
| Prerequisites |
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Related subjects: Mathematics subjects, mechanics, vibration and wave physics, electromagnetics, inorganic chemistry I, computer chemistry In addition to the 30 hours of class time and the time required to create assignments, refer to the distributed lecture documents and reference books, and prepare and review according to the standard hours of the University. |
| 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 |
| Contact the following address: r-togashi@sophia.ac.jp |
| 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 |
| 2/20/2020 7:58:59 PM |