2025 (Current Year) Faculty Courses School of Materials and Chemical Technology Undergraduate major in Chemical Science and Engineering
Quantum Chemistry II (Molecular Orbital Theory) B
- Academic unit or major
- Undergraduate major in Chemical Science and Engineering
- Instructor(s)
- Shinji Ando
- Class Format
- Lecture (Face-to-face)
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - 3-4 Wed
- Class
- B
- Course Code
- CAP.H206
- Number of credits
- 100
- Course offered
- 2025
- Offered quarter
- 2Q
- Syllabus updated
- Mar 19, 2025
- Language
- Japanese
Syllabus
Course overview and goals
Quantum chemistry I (basics) and quantum chemistry II (advances) introduce quantum mechanics and its application to chemistry. This course, quantum chemistry II (advances), treats molecules with valence-bond theory and molecular orbital theory and explains the hybrid orbitals and aromaticity. σ bond, π bond, and hybrid orbitals are fundamental chemical concepts derived from quantum chemistry. Aromaticity can only be explained in terms of quantum chemistry. These theoretical treatments would be useful for understanding the chemistry of organic molecules.
Course description and aims
At the end of this course, students will be able to:
1) Explain the electronic structures of hydrogenic atoms and multi-electron atoms.
2) Explain the difference between the valence bond theory and the molecular orbital theory.
3) Explain the molecular orbitals of homonuclear and heteronuclear diatomic molecules.
4) Explain the molecular orbitals of polyatomic molecules and aromaticity in π-conjugated molecules.
Keywords
Hydrogenic atoms, Multi-electron atoms, Valence bond theory, Molecular orbital theory, Molecular orbital, σ-bond, π-bond, Hybrid orbital, Homonuclear diatomic molecules, Heteronuclear diatomic molecules, Polyatomic molecules, Aromaticity
Competencies
- Specialist skills
- Intercultural skills
- Communication skills
- Critical thinking skills
- Practical and/or problem-solving skills
Class flow
This course covers applications of quantum chemistry to molecules. Students are asked to provide solutions to some small quizzes as necessary. In the final lecture, a final examination is held to check understanding, and computational chemistry practice will be conducted.
Course schedule/Objectives
| Course schedule | Objectives | |
|---|---|---|
| Class 1 | Hydrogenic atoms | Explain the atomic orbitals of hydrogenic atoms. |
| Class 2 | Multi-electron atoms | Explain the atomic orbitals of multi-electron atoms. |
| Class 3 | Atomic spectra and Valence bond theory | Interpret atomic spectra and explain the principles of the valence bond theory. |
| Class 4 | Principles of Molecular orbital theory | Explain the principles of molecular orbital theory, σ-orbital, π-orbital, overlap integral, and bond order. |
| Class 5 | Molecular orbitals of homonuclear diatomic molecules | Explain the molecular orbitals of homonuclear diatomic molecules. |
| Class 6 | Heteronuclear diatomic and polyatomic molecules (π-electron systems, aromaticity) | Explain the molecular orbitals of heteronuclear diatomic molecules and electronegativity. Derive the molecular orbitals of π-electron systems and explain the aromaticity. |
| Class 7 | Molecular orbital theory and Computational quantum chemistry. Final Examination. | Explain the role of computational quantum chemistry on chemical research. |
Study advice (preparation and review)
To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 60 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.
Textbook(s)
Peter Atkins & Julio de Paula, Physical Chemistry, Tenth edition, Oxford, ISBN: 978-0-19-969740-3
Peter Atkins & Julio de Paula, Physical Chemistry, Eighth edition, Oxford, ISBN: 978-0-19-870072-2
Both editions are available and it is not necessary to prepare both of them.
Reference books, course materials, etc.
None required.
Evaluation methods and criteria
Assignments for each lecture(40%), Final exam.(50%), Class participation (10%)
Related courses
- CAP.H205 ： Quantum Chemistry I (Quantum Mechanics)
- LAS.C105 ： Basic Quantum Chemistry
Prerequisites
No requirements for enrollment.
Other
2nd-year students in Classes 1 and 2 should take Lecture Class A.
2nd-year students in Classes 3 and 4 should take Lecture Class B.
Students who retake the course should take the same lecture class as that of the previous course, but change is permitted.