2018 Advanced Quantum Chemistry

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Academic unit or major
Graduate major in Chemistry
Kouchi Noriyuki  Ohshima Yasuhiro  Kiguchi Manabu  Kitajima Masashi  Nishino Tomoaki 
Class Format
Media-enhanced courses
Day/Period(Room No.)
Mon5-6(H116)  Thr5-6(H116)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
Access Index

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 two subjects are introduced.
(1) Basic concepts of atomic and molecular collision,
(2) Specific properties and chemical reactions for surface

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.


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

Competencies that will be developed

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

Class flow

A half of the course focuses on topics (1) atomic and molecular collision,
and the other half is about topics (2) surface chemistry.
In some classes, students are given 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 Relations between the chemical reactions and the atomic/molecular collisions Understand the relation between the chemical reaction and the atomic and molecular collision.
Class 2 Collisions of atoms and molecules: collisions and cross sections Understand the term collision cross section, partial cross section, differential cross section.
Class 3 Collisions of atoms and molecules: classical treatment of collisions and cross sections Understand the aspects of atomic and molecular collision based on classical mechanics
Class 4 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 5 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 6 Theory of Scattering: Bethe's theory and generalized oscillator strength Understand Bethe's theory and generalized oscillation strength
Class 7 Theory of Scattering: non-adiabatic transition Understand the concept of non-adiabatic transition
Class 8 Structure and electronic property of surfaces Understand the structural changes and electronic property specific to surfaces.
Class 9 Adsorption on solid surfaces Understand the difference between physisorption and chemisorption.
Class 10 Dynamic process on surfaces Understand the diffusion processes of adsorbates.
Class 11 Surface reactions Understand the kinetics of surface reactions.
Class 12 Solid catalyst Understand the reaction rate of the elementary processes of surface reactions.
Class 13 Metal and semiconductor surfaces Understand the chemical processes on metal and semiconductor surfaces.
Class 14 Surface modifications Show and example of chemical design of functional surfaces
Class 15 Summary Briefly summarize individual subjects learned in whole course.


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 and (2) surface chemistry are 45 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

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).


Office hours

contact by email in advance to schedule an appointment

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