2019 Inorganic Quantum Chemistry

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Academic unit or major
Undergraduate major in Materials Science and Engineering
Instructor(s)
Yano Tetsuji  Matsushita Nobuhiro 
Course component(s)
Lecture
Day/Period(Room No.)
Tue5-6(S7-201)  Fri5-6(S7-201)  
Group
-
Course number
MAT.C201
Credits
2
Academic year
2019
Offered quarter
4Q
Syllabus updated
2019/5/9
Lecture notes updated
-
Language used
Japanese
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Course description and aims

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.

Student learning outcomes

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 that will be developed

Intercultural skills Communication skills Specialist 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/Required learning

  Course schedule Required learning
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, coordination number? molecular orbital, hybridization, lone pair electrons
Class 5 Coordination of atoms in materials; Geometry optimization geometry optimization initial geometry
Class 6 Comparison between calculation and observation 1 bond length, bond angle, orbital energy, work function, photoekectron spectroscopy
Class 7 Comparison between calculation and observation 2 vibrational motion, vibration energy, vibrational mode, infrared absorption, Raman scattering
Class 8 Approach to chemical reaction calculation transition state analysis, chemical reaction
Class 9 Chemistry of alkali and alkaline earth elements in inorganic materials Electrode material, Magnetic material, Dieletric material
Class 10 Chemistry of non-metal elements in inorganic materials 1
Class 11 Chemistry of non-metal elements in inorganic materials 2
Class 12 Chemistry of oxygen, chalcogen and halogen elements in inorganic materials 1 Oxides, Sufides, Selenides
Class 13 Asid-basic relationship and their reaction in solution
Class 14 Chemistry of transition metal elements in inorganic materials Magnetic material
Class 15 Chemistry of lanthanoide elements in inorganic materials Fuorescent material, Superconducting 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.

Assessment criteria and methods

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 (i.e., required knowledge, skills, courses, etc.)

The students are requested to have taken the lectures on quantum mechanics and fundamental of inorganic chemistry.

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