2019 Quantum Chemistry II (Advances) B

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Academic unit or major
Undergraduate major in Chemical Science and Engineering
Kawauchi Susumu 
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Course description and aims

Quantum chemistry I (basics) and quantum chemistry II (advances) introduce the 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 form quantum chemistry. Aromaticity can only be described by the application of quantum chemistry. These theoretical treatments would be useful for understanding the chemistry.

Student learning outcomes

At the end of this course, students will be able to:
1) Explain the σ bond and π bond and derive hybrid orbitals by using quantum chemistry.
2) Explain the molecular orbitals of diatomic molecules.
3) Explain the aromaticity by using quantum chemistry.


Valence-bond theory, molecular orbital theory, molecular orbital, σbond, π bond, hybrid orbital, aromaticity

Competencies that will be developed

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 last day, final examination is set to assess the level of understanding.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Reviewing the quantum chemistry I (Basics) Explain the atomic orbitals.
Class 2 Valence-bond theory σbond, πbond, hybrid orbitals Explain the σbond and πbond. Derive the hybrid orbitals.
Class 3 Molecular orbitals of hydrogen molecule ion Explain the bonding orbital and antibonding orbital.
Class 4 Molecular orbitals of homonuclear diatomic molecules Explain the σorbital, πorbital, overlap integral, and bond order.
Class 5 Molecular orbitals of heteronuclear diatomic molecules Derive the molecular orbitals of heteronuclear diatomic molecules and explain the electronegativity.
Class 6 Molecular orbitals of π-electron systems Aromaticity Derive the molecular orbitals of π-electron systems and explain the aromaticity.
Class 7 Computational qunatum chemistry Explain the role of computational quantum chemistry on chemical research.
Class 8 Practice problems to assess the level of understanding and explanation of the answers Understand the course contents and solve practice problems.


Peter Atkins & Julio de Paula, Physical Chemistry, Eight edition, Oxford, ISBN: 978-0-19-870072-2
Peter Atkins & Julio de Paula, Physical Chemistry, Tenth edition, Oxford, ISBN: 978-0199697403
Both editions are available and it is not necessary to prepare both of them.

Reference books, course materials, etc.

None required.

Assessment criteria and methods

Final examination (80%), level of class participation (20%) which is assessed by small quizzes and so on.

Related courses

  • LAS.C105 : Basic Quantum Chemistry
  • CAP.B226 : Quantum Chemistry I (Basics)

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

None required.

Contact information (e-mail and phone)    Notice : Please replace from "[at]" to "@"(half-width character).



Classes A and B are for the students with an odd and even student ID numbers, respectively.

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