2017 | Quantum Chemistry II (Advances) A

2017　Quantum Chemistry II (Advances) A

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Academic unit or major: Undergraduate major in Chemical Science and Engineering

Instructor(s): Nagai Keiji

Class Format: Lecture

Media-enhanced courses

Day/Period(Room No.): Thr3-4(S621)

Group: A

Course number: CAP.B227

Credits: 1

Academic year: 2017

Offered quarter: 2Q

Syllabus updated: 2017/3/23

Lecture notes updated: -

Language used: Japanese

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Syllabus

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.

Keywords

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.

Textbook(s)

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 (60%), level of class participation (40%) 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.

Other

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

TOKYO INSTITUTE OF TECHNOLOGY