Course title
量子化学Ⅰ   [Quantum ChemistryⅠ]
Course category technology speciality courses,ets.  Requirement   Credit 2 
Department   Year 24  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).
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Remarks 2
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Last update
3/28/2018 4:38:13 PM