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2022　Inorganic Quantum Chemistry

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Academic unit or major
Undergraduate major in Materials Science and Engineering
Instructor(s)
Matsushita Nobuhiro  Yamaguchi Akira 
Class Format
Lecture    (Face-to-face)
Media-enhanced courses
Day/Period(Room No.)
Tue5-6(S7-201、情報ネットワーク演習室1,2)  Fri5-6(S7-201、情報ネットワーク演習室1,2)  
Group
-
Course number
MAT.C201
Credits
2
Academic year
2022
Offered quarter
4Q
Syllabus updated
2022/10/3
Lecture notes updated
-
Language used
Japanese
Access Index

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

✔ 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/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 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 charge, dipole moment and 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

Out-of-Class Study Time (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.

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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