2023 Faculty Courses School of Materials and Chemical Technology Undergraduate major in Materials Science and Engineering
Inorganic Quantum Chemistry
- Academic unit or major
- Undergraduate major in Materials Science and Engineering
- Instructor(s)
- Nobuhiro Matsushita / Akira Yamaguchi
- Class Format
- Lecture (Face-to-face)
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - 5-6 Tue (S7-201、情報ネットワーク演習室1,2) / 5-6 Fri (S7-201、情報ネットワーク演習室1,2)
- Class
- -
- Course Code
- MAT.C201
- Number of credits
- 200
- Course offered
- 2023
- Offered quarter
- 4Q
- Syllabus updated
- Jul 8, 2025
- Language
- Japanese
Syllabus
Course overview and goals
This course provides the fundamental knowledge on the chemistry of inorgamic mateirials.
In the fiｒst half, Quantum chemstry calculation(commercial software) is used to understand the chemical bonding from the point of view of electric structure of materials. Through the calculation on variosu materials, the students have knowledge of quantum chemical approach to the chemical bonds and know how to use this kind of method.
In the latter half, physics, chemistry, structure and properties of variosu kinds of inorganic materials are lectured. Those are intended to be the fundamental for science and engineering of ceramics.
Course description and aims
This lecture aims to learn the following knowledge on the quantum and inorganic chemistry for understanding the inorganic materials and their properties.
Learn about the principles of quantum calculation and practical procedures.
Learn about the meaning of the electric structure from the practical calculations on various fundamental subjects and their analyses.
Understand the potential and usefulness of the quantum calculation.
Learn about the electric structural features of the elements appearing in periodic table.
Learn about the knowledge on the features and properties of the inorganic compounds containing various kinds of elements.
Learn about the origins of the varieties of structure and elements in inorganic compounds.
Keywords
Quantum chemistry calculation, chemical bond, ab-initio(Hatree-Fock) method, molecular orbital
Competencies
- Specialist skills
- Intercultural skills
- Communication skills
- Critical thinking skills
- Practical and/or problem-solving skills
Class flow
The course is devided into 2 parts.
In the first half, basic knowledge on the chemical bonds is provided. The students are requested to use quatum chemistry calculation software to calculate structutre of materials within lecture time. Some excercises are given in lecture, and the stiudents carry out the calculation based on Hatree-Fock level, and submit them to the lecturor. Explanation on Hatree-Fock method with other related theories are also provided.
In the latter half, the chemical composition and crystal structures of inorganic materils which affect to their physical properties would be studied in addition to the summarization of various knowledges on orbits and chemical studied in the former half of course.
Course schedule/Objectives
| Course schedule | Objectives | |
|---|---|---|
| Class 1 | Introduction to quantum chemistry calculation | Schlodinger equation, atomic orbital, eigen value(energy), quantum number |
| Class 2 | First step to start quantum chemistry calculation | N-bodies problem, one body approximation, Hatree-Fock approxomation, Linear combination of atomic orbital coefficient, Self-consistent field method, Slater rule |
| Class 3 | Calculation of atom and molecule by ab-initio method | atomic orbital, molecular orbital, basic function, Slater function and Gauss finction |
| Class 4 | Factors to determine molecular shape | molecular orbital, hybridization, lone pair electrons |
| Class 5 | Coordination of atoms in materials; Geometry optimization | geometry optimization initial geometryvibrational motion, vibration energy, vibrational mode, infrared absorption, Raman scattering |
| Class 6 | vabrational mode, charge, dipole moment, solvation | mulliken charge density dipole moment |
| Class 7 | Comparison between calculation and observation | orbital energy, work function, photoelectron spectroscopy |
| Class 8 | Hydrogen : Properties and Chemical reaction | transition state analysis, chemical reaction |
| Class 9 | Chemistry of alkali elements in inorganic materials | Alkali ions and compounds |
| Class 10 | Chemistry of alkaline earth elements in inorganic materials | Alkali earth ions and compounds |
| Class 11 | Chemistry of non-metal elements in inorganic materials 1 | Borides |
| Class 12 | Chemistry of non-metal elements in inorganic materials 2 | Higher order borane |
| Class 13 | Chemistry of non-metal elements in inorganic materials 3 | Carbon compounds, Silicon |
| Class 14 | Chemistry of nitrogen, oxygen | Nitrides, Oxides, Sulfides, Selenides |
Study advice (preparation and review)
To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.
Textbook(s)
Textbook of the inorganic chemistry, and the documents distributed in lecture.
Reference books, course materials, etc.
Some reference books are intropduced in lecture.
Evaluation methods and criteria
Achievement is evaluated by the percentage of attendance, excercies or homeworks and final exam.
Related courses
- MAT.C302 ： Spectroscopy
- MAT.A203 ： Quantum Mechanics of Materials
Prerequisites
The students are requested to have taken the lectures on quantum mechanics and fundamental of inorganic chemistry.