Course title
量子化学Ⅰ   [Quantum ChemistryⅠ]
Course category technology speciality courses  Requirement   Credit 2 
Department   Year 24  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   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%
2021 S:6%、A:25%、B:44%、C:13%、D:12%
Remarks 2
Related URL
Lecture Language
Japanese
Language Subject
Last update
1/24/2022 9:57:50 AM