2016 Quantum Chemistry

Font size  SML

Register update notification mail Add to favorite lecture list
Academic unit or major
Applied Chemistry Course(Chemical Engineering)
Kuwata Shigeki 
Course component(s)
Day/Period(Room No.)
Tue1-2(S422)  Fri1-2(S422)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
Access Index

Course description and aims

[Summary of the course] This course, for undergraduate students majoring in applied chemistry, focuses on quantum chemistry, and covers applications to problems in physical chemistry, organic chemistry, and inorganic chemistry.
[Aim of the course] Quantum chemistry is an essential topic to understand modern chemistry. This course introduces fundamentals of quantum chemistry including wave functions and LCAO method, and facilitates students' understanding of molecular structures and reactions in terms of quantum chemistry.

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 the LCAO method and secular equation.
3) Apply the Hückel method to simple organic molecules.
4) Explain the pericyclic reactions by the molecular orbitals.
5) Explain structures of simple inorganic compounds on the basis of quantum chemistry.


Schrödinger equation, wave function, variational principle, secular equation, LCAO method, molecular orbital, orbital interactions, frontier electron theory, isolobal analogy

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 physics and chemistry. In the second half of the course, applications to problems in organic chemistry and inorganic chemistry are introduced. In the last day, final examination is set to assess the level of understanding.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Schrödinger equation, physical meanings of wave functions Explain the physical meaning of wave function and Schrödinger equation.
Class 2 Variational principle Explain the variational principle and its application.
Class 3 Approximative treatment of molecular dihydrogen ion, secular equation Derive the secular equation for dihydrogen ion.
Class 4 LCAO methods, molecular orbital, one electron approximation, Pauli's exclusion principle, approximative treatment of molecular dihydrogen Explain the LCAO method and its application.
Class 5 VB methods and MO methods, sigma bonds, pi bonds, hybrid orbitals Explain the VB method and MO method.
Class 6 Molecular orbital method (Hückel approximaiton): molecular dihydrogen, heteronuclear diatomic molecules Explain the concept of the Hückel method.
Class 7 pi-electron theory of organic molecules: ethylene, allyl, butadiene, formaldehyde Apply the Hückel method to ethylene and allyl cation.
Class 8 Cyclic conjugated polyolefins Apply the Hückel method to cyclic conjugated polyolefins.
Class 9 Acyclic conjugated polyolefins Apply the Hückel method to acyclic conjugated polyolefins.
Class 10 Orbital interactions Explain the orbital control and charge control reactions.
Class 11 Frontier electron theory Explain the frontier electron theory.
Class 12 Preservation of orbital symmetry and reaction pathway Explain the stereoselectivity of the electrocyclic reactions.
Class 13 Walsh diagram Predict molecular structures by Walsh diagrams.
Class 14 Hypervalent compounds and isolobal analogy Explain the molecular orbitals of hypervalent compounds. Predict molecular structures by isolobal analogy.
Class 15 Practice problems to assess the level of understanding and explanation of the answers Understand the course contents and solve practice problems.


Course materials are provided during class.

Reference books, course materials, etc.

Oiwa, "Primary Quantum Chemistry --- Calculations and Theory," 2nd ed, ISBN :978-4-7598-0176-7 (In Japanese).

Assessment criteria and methods

Final examination (60%), level of class participation (40%) which is assessed by small quizzes and so on.

Related courses

  • CAP.B226 : Quantum Chemistry I (Basics)
  • CAP.B227 : Quantum Chemistry II (Advances)
  • CAP.B221 : Inorganic Chemistry I (Chemical Bonding)

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

Students are supposed to have knowledge of the contents of CAP.B226/Quantum Chemistry I (Basics), CAP.B227/Quantum Chemistry II (Advances), CAP.B221/Inorganic Chemistry I (Chemical Bonding), and the basics in organic chemistry.

Page Top