2020 Quantum Chemistry I (Basics) A

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Academic unit or major
Undergraduate major in Chemical Science and Engineering
Kuwata Shigeki  Ohtomo Akira 
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Course description and aims

[Summary of the course] Quantum chemistry I (basics) and quantum chemistry 2 (advances) introduce the quantum mechanics and its applications to chemistry. This course, quantum chemistry I (basics), treats the fundamental concepts of quantum chemistry including wave functions and quantum theory of translation, harmonic vibration, and rotation.
[Aim of the course] Quantum chemistry is an essential topic to understand structures and reactivities of substances. This course introduces fundamentals of quantum mechanics, which provides the basis of quantum chemistry, and the applications to the physical motions of particles such as translation, harmonic vibration, and rotation. The knowledge would be the basics for learning quantum chemistry II (advances).

Student learning outcomes

At the end of this course, students will be able to:
1) Explain the physical meanings and required nature of wave functions.
2) Explain translation, harmonic vibration, and rotation on the basis of quantum mechanics.
3) Explain the atomic orbital of a hydrogenic atom.


wave-particle duality, Schrödinger equation, normalization, quantization, eigenvalue, observable, wave function, Heisenberg uncertainty principle, hydrogenic atom, atomic orbital, Pauli principle, Aufbau principle

Competencies that will be developed

Specialist skills Intercultural skills Communication skills Critical thinking skills Practical and/or problem-solving skills

Class flow

This course first covers fundamentals in quantum mechanics and chemistry. 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 Quantum theory and Schrödinger equation Explain the physical meaning of wave function and Schrödinger equation.
Class 2 Interpretation of wave function, operator, and observable Explain the wave function, operator, eigenvalue, and observable.
Class 3 Quantum theory of translation Explain translation on the basis of quantum mechanics.
Class 4 Quantum theory of harmonic vibration Explain harmonic vibration on the basis of quantum mechanics.
Class 5 Quantum theory of rotation Explain rotation on the basis of quantum mechanics.
Class 6 Electronic structure of atom Explain the atomic orbital of hydrogenic atoms.
Class 7 Practice problems to assess the level of understanding and explanation of the answers Understand the course contents and solve practice problems.

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.


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

  • CAP.B227 : Quantum Chemistry II (Advances)

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

No prerequisites.

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

Ken Nakajima: knakaji[at]mac.titech.ac.jp
Shigeki Kuwata: skuwata[at]apc.titech.ac.jp

Office hours

Contact by e-mail in advance to schedule an appointment.


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

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