2022 Advanced Quantum Chemistry

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Academic unit or major
Graduate major in Chemistry
Ohshima Yasuhiro  Yamazaki Masakazu  Kitajima Masashi  Ishiuchi Shun-Ichi  Nishino Tomoaki 
Class Format
Lecture    (Face-to-face)
Media-enhanced courses
Day/Period(Room No.)
Mon5-6(W831)  Thr5-6(W831)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
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Course description and aims

This course focuses on subjects in the latest research fields of physical chemistry. Some basic knowledge, theories and advanced experimental methodology are taught to understand modern topics of physical chemistry. In particular, following three subjects are introduced.
(1) Basic concepts of atomic and molecular collision,
(2) Specific properties and chemical reactions for surface,
(3) Electronic states of molecules

Student learning outcomes

By the end of this course, students will be able to:
(1) Understand atoms and molecular collision based on quantum mechanics,
(2) Acquire the fundamentals of structures, dynamics, reactions on surface,
(3) Learn how to experimentally study the electronic structures of a molecule.


atomic and molecular collision, collision cross section, generalized oscillator strength, non-adiabatic transition
structures and electronic properties of surface, adsorption, surface reaction, sold catalysis
molecular orbital, electronic wavefunction, electron correlation, electron spectroscopy

Competencies that will be developed

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

Class flow

The lecture will be given in the order of (1) atomic and molecular collision, (2) surface chemistry, and (3) electronic state.
In some classes, students are assigned to excercise problems related to the leture given that day to solve.
To prepare for class, students should read the course schedule section and check what topics will be covered.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Quantum chemistry for atoms, molecules, and surfaces Overview the quantum chemistry for understanding atomic and molecular collision, surface chemistry, and molecular electronic structure
Class 2 Chemical reaction and atomic and molecular collisions: Cross sections Understand the relation between the rate constant and the cross section.
Class 3 Collisions of atoms and molecules: wave functions of the continuum states and cross sections in quantum mechanics Understand the quantum view of the collision which is related to the wave functions of the continuum states. Understand also the relation between the wave functions and the cross sections based on the quantum mechanics.
Class 4 Theory of Scattering: method of partial waves and the Born approximation Obtain collision cross sections in the method of partial wave and the Born approximation
Class 5 Theory of Scattering: non-adiabatic transition Understand the concept of non-adiabatic transition
Class 6 Structure and electronic property of surfaces Understand the structural changes and electronic property specific to surfaces.
Class 7 Dynamic process on surfaces Understand the diffusion processes of adsorbates.
Class 8 Surface reactions Understand the kinetics of surface reactions.
Class 9 Metal and semiconductor surfaces Understand the chemical processes on metal and semiconductor surfaces.
Class 10 Hartree-Fock method and electron correlation Understand the essential parts of molecular orbital theory
Class 11 Electronic wavefunction and molecular vibrations Understand vibronic coupling and Jahn-Teller effect
Class 12 Basic principles of electron spectroscopy Learn basic principles and apparatuses of electron spectroscopy
Class 13 Recent advances in electron spectroscopy Overview the recent experimental developments for studying electronic wavefunctions
Class 14 Summary Briefly summarize individual subjects learned in whole course.

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.


None required

Reference books, course materials, etc.

Course materials are provided during class.
Reference book: P.W.Atkins / Physical chemistry (Oxford University Press)

Assessment criteria and methods

(1) Students will be assessed on their understanding of physicochemical properties of atoms, molecules and molecular systems
on the basis of advanced theories in surface chemistry, and their ability to apply them to solve problems.
(2) Student's course score are based on final exam (90%) and activities and excercise problems in class (10%).
(3) The weights for learning outcomes (1) collision, (2) surface, and (3) electronic state are 30 units each.

Related courses

  • CHM.C431 : Advanced Physical Chemistry
  • LAS.C105 : Basic Quantum Chemistry
  • CHM.C201 : Introductory Quantum Chemistry
  • CHM.C401 : Basic Concepts of Physical Chemistry I
  • CHM.C402 : Basic Concepts of Physical Chemistry II

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).

Masashi Kitajima: mkitajim[at]chem.titech.ac.jp
Tomoaki Nishino: tnishino[at]chem.titech.ac.jp
Masakazu Yamazaki: yamazaki[at]chem.titech.ac.jp

Office hours

contact by email in advance to schedule an appointment

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