2021 Quantum Chemistry II (Advances) A

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Academic unit or major
Undergraduate major in Chemical Science and Engineering
Shimizu Ryota 
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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.


many-electron atom, 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 Quantum chemistry I and Many-electron atoms Explain the hydrogenic and many-electron atoms
Class 2 Valence-bond theory, σ-bond, π-bond, and 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 Molecular orbital theory and Computational quantum chemistry. Final Examination. Explain the role of computational quantum chemistry on chemical research.

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 60 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.


Peter Atkins & Julio de Paula, Physical Chemistry, Tenth edition, Oxford, ISBN: 978-0199697403
Peter Atkins & Julio de Paula, Physical Chemistry, Eight 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.

Assessment criteria and methods

Assignments for each lecture(50%), Final exam.(40%), Class participation (10%)

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).

email: shimizu.r.af[at]m.titech.ac.jp
tel: 03-5734-2118


Classes A and B are for the students with odd and even student ID numbers, respectively.
If the number of students does not reach the same level, it will be rescheduled.

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