| Course title | |||||
| 量子化学Ⅰ [Quantum ChemistryⅠ] | |||||
| Course category | technology speciality courses | Requirement | Credit | 2 | |
| Department | Year | 2～4 | Semester | 1st | |
| Course type | 1st | Course code | 022366 | ||
| Instructor(s) | |||||
| 赤井 伸行 [AKAI Nobuyuki] | |||||
| Facility affiliation | Graduate School of Bio-Applications and Systems Engineering | Office | afjgxte/L1151 | Email address | |
| Course description |
| Quantum chemistry is a field of physical chemistry that examines various properties of molecules theoretically and experimentally based on quantum mechanics which is completely different from classical mechanics. In this lecture, you will learn the basic principle of quantum mechanics as well as the fundamental about the quantum theory of translation, vibration, and rotation of molecules. Then you can understand the nature of quantum chemistry and spectroscopic principles of atoms and molecules. Therefore, this lecture is the basis of the contents of "Quantum chemistry II" and "Structural chemistry". |
| Expected Learning |
|
(1) Understanding the difference of physical description in classical mechanics and quantum mechanics. (2) Understanding of the wavefunction, Hamilton operator, and Schroedinger equation. (3) Calculating the Schroedinger equation in simple cases and finding the corresponding wavefunction and energy level. (4) Understanding of the quantization of the translational, vibrational and rotational energies. Corresponding criteria in the Diploma policy: See the curriculum maps. |
| Course schedule |
|
1. Guidance, Introduction The failure of classical physics 1 (Text (Atkins Physical Chemistry 10th Edition): Section 7A.1) Origin of quantum mechanics, blackbody radiation, 2. The failure of classical physics 2 (Text: Section 7A.1) Photoelectric effect, spectrum of hydrogen atoms 3. Duality of light and particles (Text: Section 7A.2) Compton scattering and particle properties of light, wave nature of matter and de Broglie wave, early quantum theory 4. Schroedinger equation (Text: Sections 7B.1) 5. Wavefunction (Text: Sections 7B.2) 6. Principal of quantum theory (1) (Text: Section 7C.1) Operators, eigenvalues and eigenfunctions 7. Principal of quantum theory (2) (Text: Section 7C.2) Hermitian operator, orthonormal 8. Principal of quantum theory (3)(Text: Sections 7C.3-4) Uncertainty principle, commutative operator 9. Translation (1) (Text: Section 8A.1-2) Particle in one-dimensional box, boundary condition and normalization, shape and nature of the wavefunction, energy level 10. Translation (2) (Text: Sections 8A.3-4) Particle in three-dimensional box, variable separation, degeneracy, tunneling motion 11. Vibrational (Text: Sections 8B.1-2) The wavefunction and energy levels for harmonic oscillator 12. Rotation (1) (Text: Section 8C.1) Rotational motion on a plane, polar coordinates and coordinate transformation 13 Rotation (2) (Text: Section 8C.2) Rotation in the three-dimensional space, Legendre function and spherical harmonic function 14. Rotation (3) (Text: Sections 8C.2) Angular momentum, space quantization, vector model 15. Final exam As a preparation / review each time, I will present a keyword explanation and a task to solve the exercise problem. |
| Prerequisites |
|
Related courses: mathematics, classical mechanics, physics of vibration and wave, electromagnetism, inorganic chemistry Ⅰ In addition to 30 hours in classes and time required for completing assignments, students are recommended to prepare for and review the lectures, spending the standard amount of time as specified by the University and using the lecture handouts as well as the references. |
| Required Text(s) and Materials |
| Atkins Physical Chemistry 10th Edition, Tokyo Kagaku Doujin |
| References |
|
NAKATA Munetaka "Quantum Chemistry" Tokyo Kagaku Doujin McQuarrie&Simon "Physical Chemistry" Tokyo Kagaku Doujin HARADA Yoshiya "Quantum Chemistry" Shokabo |
| Assessment/Grading |
|
Examination（100％） Examination takes place at the end of the term. Questions are designed to assess the understanding of and the ability to explain the topics dealt in the lectures |
| Message from instructor(s) |
| In this lecture, many calculations such as derivations of numerous expressions, differentiation and integration will be appeared. While I would like to solve these calculations as much as possible during the lecture. |
| Course keywords |
| Quantum mechanics, Hamiltonian operator, Schroedinger equation, eigenvalue, eigenfunction, wavefunction, uncertainty principle |
| Office hours |
| Please visit my room anytime after e-mail. |
| Remarks 1 |
| 2020 S：2％、A：43％、B：45％、C：4％、D：6％ |
| Remarks 2 |
| Related URL |
| Lecture Language |
| Japanese |
| Language Subject |
| Last update |
| 3/26/2021 9:15:11 AM |