HJ255000 Quantum Chemistry

Hiroshima University Syllabus

Japanese

Academic Year 2025Year School/Graduate School School of Science

Lecture Code HJ255000 Subject Classification Specialized Education

Subject Name 量子化学

Subject Name
（Katakana）リョウシカガク

Subject Name in
English Quantum Chemistry

Instructor MURAMATSU SATORU

Instructor
(Katakana) ムラマツ　サトル

Campus Higashi-Hiroshima Semester/Term 3rd-Year,  First Semester,  2Term

Days, Periods, and Classrooms (2T) Weds3-4,Fri5-6：SCI E104

Lesson Style Lecture Lesson Style
(More Details) Face-to-face

Lecture, Blackboard-writing, supplementary files on Moodle

Credits 2.0 Class Hours/Week 4 Language of Instruction J : Japanese

Course Level 3 : Undergraduate High-Intermediate

Course Area（Area） 25 : Science and Technology

Course Area（Discipline） 07 : Chemistry

Eligible Students Dept. of Chem.

Keywords Valence bond theory, Molecular orbital theory, Quantum chemical calculations, Ab initio calculations

Special Subject for Teacher Education 　 Special Subject 　

Class Status
within Educational
Program
(Applicable only to targeted subjects for undergraduate students) You will learn the basic concept of chemistry, continuously from Physical Chemistry IB and Physical Chemistry IIB.
Criterion referenced
Evaluation
(Applicable only to targeted subjects for undergraduate students) Chemistry
（Knowledge and Understanding）
・Understanding and learning advanced expertise in several chemical and interdisciplinary areas.

Class Objectives
/Class Outline You will be proficient in the fundamentals of molecular orbital theory for describing the electronic states of general molecules.

Class Schedule Lesson 1:
§0 Introduction
    Overview of the topics covered in this course

Lesson 2:
§1 Valence Bond (VB) Theory and Molecular Orbital (MO) Theory (1)
    Application of VB theory to hydrocarbons (hybrid orbitals)

Lessons 3–4:
§1 Valence Bond (VB) Theory and Molecular Orbital (MO) Theory (2)
    Application of MO theory to π-electron systems (Hückel method)

Lesson 5:
§2 Molecular Orbital Theory for General Molecules (1)
    Slater determinants and their integrals

Lessons 6–8:
§2 Molecular Orbital Theory for General Molecules (2)
    Hartree-Fock equations and the self-consistent field (SCF) method

Lesson 9:
§3 First-Principles (Ab Initio) Calculations (1)
    Basis-set expansion

Lessons 10–11:
§3 First-Principles (Ab Initio) Calculations (2)
    Basis sets and the Roothaan-Hall equations

Lessons 12–13:
§4 Beyond the Hartree-Fock Method
    Wave function-based theories with electron correlation (mainly CI method)
    Density Functional Theory (DFT)

Lessons 14–15:
§5 Applications of Molecular Orbital Theory
    Description of molecular equilibrium structures, vibrational normal modes, and charge densities

Depending on the progress of the course, the content of §4 and §5 may be modified or omitted.

A final exam will be conducted.

Text/Reference
Books,etc. We will sometimes refer to following textbooks written in Japanese:
(1) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000048302?7
https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000048303?8

(2) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000118193?5

(3) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000129712?13

PC or AV used in
Class,etc. Text, moodle

(More Details)

Learning techniques to be incorporated Quizzes/ Quiz format, Post-class Report

Suggestions on
Preparation and
Review Take thorough lecture notes in every lesson to aid your review.
For your effective review, it is recommended that you try to reproduce the mathematical derivations and transformations covered in class by your own.

Requirements The contents covered in Basic Physical Chemistry B, Physical Chemistry IB, and Physical Chemistry IIB will be assumed as prerequisite knowledge.

Grading Method Final examination (70–85%), Quizzes and/or reports (15–30%)

Practical Experience

Summary of Practical Experience and Class Contents based on it

Message In chemistry, the structures, properties, and reactivity of atoms/molecules are determined by the behavior of electrons. Therefore, this course will cover theoretical basis for describing the electronic states of general molecules.

Other

Please fill in the class improvement questionnaire which is carried out on all classes.
Instructors will reflect on your feedback and utilize the information for improving their teaching.

Academic Year	2025Year	School/Graduate School	School of Science
Lecture Code	HJ255000	Subject Classification	Specialized Education
Subject Name	量子化学
Subject Name （Katakana）	リョウシカガク
Subject Name in English	Quantum Chemistry
Instructor	MURAMATSU SATORU
Instructor (Katakana)	ムラマツ　サトル
Campus	Higashi-Hiroshima	Semester/Term	3rd-Year, First Semester, 2Term
Days, Periods, and Classrooms	(2T) Weds3-4,Fri5-6：SCI E104
Lesson Style	Lecture	Lesson Style (More Details)	Face-to-face
Lecture, Blackboard-writing, supplementary files on Moodle
Credits	2.0	Class Hours/Week	4	Language of Instruction	J : Japanese
Course Level	3 : Undergraduate High-Intermediate
Course Area（Area）	25 : Science and Technology
Course Area（Discipline）	07 : Chemistry
Eligible Students	Dept. of Chem.
Keywords	Valence bond theory, Molecular orbital theory, Quantum chemical calculations, Ab initio calculations
Special Subject for Teacher Education		Special Subject
Class Status within Educational Program (Applicable only to targeted subjects for undergraduate students)	You will learn the basic concept of chemistry, continuously from Physical Chemistry IB and Physical Chemistry IIB.
Criterion referenced Evaluation (Applicable only to targeted subjects for undergraduate students)	Chemistry （Knowledge and Understanding）・Understanding and learning advanced expertise in several chemical and interdisciplinary areas.
Class Objectives /Class Outline	You will be proficient in the fundamentals of molecular orbital theory for describing the electronic states of general molecules.
Class Schedule	Lesson 1: §0 Introduction Overview of the topics covered in this course Lesson 2: §1 Valence Bond (VB) Theory and Molecular Orbital (MO) Theory (1) Application of VB theory to hydrocarbons (hybrid orbitals) Lessons 3–4: §1 Valence Bond (VB) Theory and Molecular Orbital (MO) Theory (2) Application of MO theory to π-electron systems (Hückel method) Lesson 5: §2 Molecular Orbital Theory for General Molecules (1) Slater determinants and their integrals Lessons 6–8: §2 Molecular Orbital Theory for General Molecules (2) Hartree-Fock equations and the self-consistent field (SCF) method Lesson 9: §3 First-Principles (Ab Initio) Calculations (1) Basis-set expansion Lessons 10–11: §3 First-Principles (Ab Initio) Calculations (2) Basis sets and the Roothaan-Hall equations Lessons 12–13: §4 Beyond the Hartree-Fock Method Wave function-based theories with electron correlation (mainly CI method) Density Functional Theory (DFT) Lessons 14–15: §5 Applications of Molecular Orbital Theory Description of molecular equilibrium structures, vibrational normal modes, and charge densities Depending on the progress of the course, the content of §4 and §5 may be modified or omitted. A final exam will be conducted.
Text/Reference Books,etc.	We will sometimes refer to following textbooks written in Japanese: (1) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000048302?7 https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000048303?8 (2) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000118193?5 (3) https://elib.maruzen.co.jp/elib/html/BookDetail/Id/3000129712?13
PC or AV used in Class,etc.	Text, moodle
(More Details)
Learning techniques to be incorporated	Quizzes/ Quiz format, Post-class Report
Suggestions on Preparation and Review	Take thorough lecture notes in every lesson to aid your review. For your effective review, it is recommended that you try to reproduce the mathematical derivations and transformations covered in class by your own.
Requirements	The contents covered in Basic Physical Chemistry B, Physical Chemistry IB, and Physical Chemistry IIB will be assumed as prerequisite knowledge.
Grading Method	Final examination (70–85%), Quizzes and/or reports (15–30%)
Practical Experience
Summary of Practical Experience and Class Contents based on it
Message	In chemistry, the structures, properties, and reactivity of atoms/molecules are determined by the behavior of electrons. Therefore, this course will cover theoretical basis for describing the electronic states of general molecules.
Other
Please fill in the class improvement questionnaire which is carried out on all classes. Instructors will reflect on your feedback and utilize the information for improving their teaching.

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