本講義は材料量子力学ならびに量子化学Aと対の授業である。量子化学Aにおいて、量子力学の定式化、すなわち、演算子、古典物理量と固有値、交換関係などの量子論の原則を習得し、その上で、量子力学における近似解法である摂動法、変分原理などの計算方法を学んだ上で、量子化学Bでは「分子軌道法」や「光と物質の相互作用」といった具体的な問題に対する展開的理解力を獲得する。
This is a continuation of “Quantum Mechanics of Materials (MAT.A202.R)”, and is the second of a two course sequence with “Quantum Chemistry A(MAT.P201.E). In “Quantum Chemistry A”, we learn the postulates and formulations of quantum mechanics to understand approximate methods in quantum chemistry and mastering its calculation techniques, such as perturbation and a variation principle. “Quantum Chemistry B (MAT.P202.E)” covers its application to simple real physical systems, such as “molecular orbital theory” and “interaction of light and matter”.
[Outcome] To gain an understanding of advanced materials science, quantum mechanics and the way of its application to chemistry and material engineering are essential in order to answer the questions on the structure and function of materials. Upon successful completion of “Quantum Chemistry B”, students will have accomplished the objectives of learning “molecular orbital theory” and “interaction of light and matter” on the basis of “Quantum Chemistry A”.
[Theme] Quantum mechanics fails to obtain rigorous solutions for complex systems. To overcome these difficulties, many types of approximate methods and techniques have been invented and applied. This course focuses on the applications of perturbation and a variation principle to quantum chemistry problems.
molecular orbital theory (the hydrogen molecule-ion, diatomic molecules, polyatomic molecules, the Hückel approximation), molecular symmetry, group theory, interaction of light and matter, semi-classical approach, time-dependent Schrödinger equation, time-dependent perturbation, absorption and emission of light, transition probability, spontaneous emission, stimulated emission
✔ Specialist skills | Intercultural skills | Communication skills | Critical thinking skills | ✔ Practical and/or problem-solving skills |
Course materials are provided beforehand. Before coming to class, students should read the course schedule and contents of the course materials. Required learning should be completed outside of the classroom for preparation and review purposes,
Course schedule | Required learning | |
---|---|---|
Class 1 | Molecular orbital theory (1) (the hydrogen molecule-ion) | Homework is given in the class. |
Class 2 | Molecular orbital theory (2) (diatomic molecules) | |
Class 3 | Molecular orbital theory (3) (polyatomic systems) | |
Class 4 | Molecular orbital theory (4) (the Hückel approximation) | |
Class 5 | Molecular symmetry (symmetry elements and applications to molecular orbital theory) | |
Class 6 | Interaction of light and matter (1) (semi-classical approach, time-dependent perturbation) | |
Class 7 | Interaction of light and matter (2) (absorption and emission of light, transition probability） | |
Class 8 | General review |
Course materials are provided beforehand.
Yoshiya HARADA, "Quantum Chemistry", Sho-kabo, in Japanese
Masayoshi Oiwa, "10 lectures of calculas for chemist", Kagakudojin, in Japanese
Peter ATKINS, Physical Chemistry, Oxford
Homework: 20%, Final Exam: 80%.
It is recommended but not required that students take general physics and calculus, matrix/linear alegra, and ordinary differential and partial equations. Enrollment in "quantum chemistry A" is desirable.