| Course title | |||||
| 量子化学Ⅰ [Quantum ChemistryⅠ] | |||||
| Course category | technology speciality courses,ets. | Requirement | Credit | 2 | |
| Department | Year | 2～4 | Semester | Spring | |
| Course type | Spring | Course code | 022306 | ||
| Instructor(s) | |||||
| 久世 信彦 [KUZE Nobuhiko] | |||||
| Facility affiliation | Graduate School of Engineering | Office | 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. |
| Course schedule |
|
1. Introduction The failure of classical physics (Text (Atkins Physical Chemistry 8th Edition): Section 8.1) Origin of quantum mechanics, blackbody radiation, photoelectric effect, spectrum of hydrogen atoms 2. Duality of light and particles (Text: Section 8.2) Compton scattering and particle properties of light, wave nature of matter and de Broglie wave, early quantum theory 3. Schroedinger equation (Text: Sections 8.3-8.4) Hamilton operator, wavefunction, Schrodinger equation in a steady state 4. Information included in the wavefunction (1) (Text: Section 8.5) Operators, eigenvalues and eigenfunctions, Hermitian operators 5. Information included in the wavefunction (2) (Text: Section 8.5) Expression of motion, observable and expectation value in quantum mechanics 6. Uncertainty principle and the basic principles of quantum mechanics (Text: Sections 8.6-8.7) Uncertainty principle, commutative operator 7. Translation (1) (Text: Section 9.1) Particle in one-dimensional box, boundary condition and normalization, shape and nature of the wavefunction, energy level 8. Translation (2) (Text: Sections 9.2-9.3) Particle in three-dimensional box, variable separation, degeneracy, tunneling motion 9. Vibrational (Text: Sections 9.4-9.5) The wavefunction and energy levels for harmonic oscillator, Hermitian polynomial. 10. Rotation (1) (Text: Section 9.6) Rotational motion on a plane, polar coordinates and coordinate transformation 11 Rotation (2) (Text: Section 9.7) Rotation in the three-dimensional space, Legendre function and spherical harmonic function 12. Angular momentum and spin (1) (Text: Sections 9.7-9.8) Angular momentum, space quantization, vector model 13. Angular momentum and spin (2) (Text: Section 9.8) Stern-Gerlach experiment, spin function 14. Approximation method: perturbation theory (Text: Sections 9.9-9.10) Time-independent perturbation theory, time-dependent perturbation theory 15. Summary Final exam and comments 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 |
| Required Text(s) and Materials |
| Atkins Physical Chemistry 8th Edition, Tokyo Kagaku Doujin |
| References |
| Physical Chemistry Quanta, Matter, and Change, P. Atkins, J. de Paula, R. Friedman, Oxford, 2014 |
| Assessment/Grading |
| Reports（10×2 = 20%） and Final exam (80%) |
| 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, I will assign the exercises as a subject of preliminary review for a full understanding of lecture contents. Therefore, I hope to positively address these issues. |
| Course keywords |
| Quantum mechanics, Hamiltonian operator, Schroedinger equation, eigenvalue, eigenfunction, wavefunction, uncertainty principle |
| Office hours |
| Please contact me during the class, after the class or e-mail (n-kuze@sophia.ac.jp). |
| Remarks 1 |
| Remarks 2 |
| Related URL |
| Lecture Language |
| Language Subject |
| Last update |
| 3/28/2018 4:38:13 PM |