2016 Advanced Quantum Chemistry

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Academic unit or major
Graduate major in Chemistry
Kouchi Noriyuki  Ohshima Yasuhiro  Kiguchi Manabu  Kawai Akio  Kitajima Masashi 
Class Format
Media-enhanced courses
Day/Period(Room No.)
Mon3-4(H114)  Thr3-4(H114)  
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) Atomic and molecular collision, and interactions between particles
(2) Photo-excited state dynamics and photochemistry

Student learning outcomes

By the end of this course, students will be able to:
(1) Understand electronic properties of atoms and molecules such as orbital and spin angular momenta,
light absorption and emission, energy relaxation processes from excited states.
(2) Acquire the fundamentals of quantum mechanics for atomic and molecular systems.
(3) Apply quantum mechanics to calculate electronic state energies and relaxation rates of atoms and molecules.


atomic and molecular collision, collision cross section, generalized oscillator strength,
photo-excited states, photochemistry, relaxation phenomena, time-resolved spectroscopy,
single molecule spectroscopy, microscopic spectroscopy

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 interactions between particles,
and the other half is about topics (2) photo-excited state dynamics and photochemistry.
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 Cross sections in quantum mechanics: method of partial waves Obtain collision cross sections in the method of partial waves
Class 6 Cross sections in quantum mechanics: Born approximation Obtain collision cross sections using Born approximation
Class 7 Cross sections in quantum mechanics: Bethe's theory and generalized oscillator strength Understand the Bethe's theory and generalized oscillation strength
Class 8 Fundamentals in Photochemistry 1 : Light absorption and emission, molecular spectroscopy forelectronic, vibrational and rotational states. Expain energy scale concerning light absorption for electronic, vibrational and rotational motions.
Class 9 Fundamentals in Photochemistry 2 : Relaxation processes of photo-excited states, photochemical reactions. Explain internal conversion, intersystem crossing, photodissociation, photo-induced electron transfer, and energy transfer with showing examples. energy transfer
Class 10 Time-resolved spectroscopy 1 : Ultra-fast time-resolved spectroscopy Explain experimental methods for time-resolved spectroscopy.
Class 11 Time-resolved spectroscopy 2 : Transition state spectroscopy Explain experimental methods for transition state spectroscopy.
Class 12 Time-resolved spectroscopy 3 : Phse control of photoreactions Show an example of phase control for relaxzation of photo-excited state.
Class 13 Spatially resolved spectroscopy 1 : Single molecule spectroscopy Show an example of single molecule spectroscopic experiment.
Class 14 Spatially resolved spectroscopy 2 : Microscopic spectroscopy Show an example of microscopic spectroscopy experiment.
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 physical 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) photochemistry are 45 units each.

Related courses

  • CHM.C531 : 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).

akawai[at]chem.titech.ac.jp, 03-5734-3847

Office hours

contact by email in advance to schedule an appointment

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