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2019　Quantum Chemistry

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Academic unit or major
Undergraduate major in Chemistry
Instructor(s)
Ohshima Yasuhiro 
Class Format
Lecture     
Media-enhanced courses
Day/Period(Room No.)
Mon1-2(H136)  Thr1-2(H136)  
Group
-
Course number
CHM.C332
Credits
2
Academic year
2019
Offered quarter
3Q
Syllabus updated
2019/3/18
Lecture notes updated
2019/11/29
Language used
Japanese
Access Index

Course description and aims

This course is designed to provide students systematic understanding on quantum states of atoms and molecules and their interaction with optical fields, by extending the study on the microscopic fundamental laws, introduced in the preceding course: CHM.C201, “Introductory quantum chemistry.” The course is organized to develop students' abilities in the following four subjects:
1) Understanding fundamentals of angular momentum in quantum mechanics and applying them to solve basic problems relating various angular momenta appearing in atoms and molecules,
2) Utilizing the time-dependent perturbation theory and applying it to derive fundamental rules for optical transitions in atoms and molecules,
3) Understanding the quantum-mechanical description of magnetic interaction and understanding microscopic behavior of atoms and molecules under magnetic field,
4) Utilizing the aforementioned fundamental knowledge on quantum chemistry to establish detailed description of quantum states and optical transitions among them in atoms and molecules.

Student learning outcomes

By the end of this course, students will be able to:
1) Understand how to utilize the basic principles of quantum chemistry, such as angular-momentum and perturbation theories, and apply them appropriately to various problems relating microscopic behavior of atoms and molecules,
2) Find out by themselves the way to explore microscopic properties of atoms and molecules and their reactivity, on the basis of clear understanding on atomic and molecular quantum states and their response to external stimulation such as optical and magnetic fields.

Keywords

Physical chemistry, Quantum mechanics, Anugular momentum, Optical transitions, Atomic and molecular spectra

Competencies that will be developed

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

Class flow

(1) At the biginning of each class, subjects of the previous class are reviewed briefly.
(2) Towards the end of class, students are given excercise problems related to what is taught on that day to solve.
(3) Students must familiarize themselves with topics described in the required learning section before comming to class.

Course schedule/Required learning

  Course schedule Required learning
Class 1 General theory on angular momentum (1) Angular momentum and its shift operators Describe the commutation relation of angular momentum. Derivate matrix elements for the shift operators.
Class 2 General theory on angular momentum (2): Coupling of two angular momenta Derive the values of total angular momentum composed with two angular momenta. Explain what the vector model for angular momentum is.
Class 3 General theory on angular momentum (3) Spin multiplicity and orbital and spin angular momenta Describe the singlet and triplet spin functions. Explain the way for coupling of orbital and spin angular momenta.
Class 4 Absorption and emmision of light (1) Time-dependent perturbation theory Describe the first-order correction for wave function by the perturbation theory. Calculate the change of eigen energy and wave function by the constant perturbation.
Class 5 Absorption and emmision of light (2) Field-matter interaction, derivation of optical transition rates Describe the interaction term for optical transition. Explain what the Fermi’s golden rule is.
Class 6 Absorption and emmision of light (3) Stimulated absorption/emmision and spontaneous emission Explain what the Einstein’s A and B constants are. Explain the principle of LASER. Explain the wave-length dependence for spontaneous-emission probability.
Class 7 Magnetic property of atoms and molecules (1) Zeeman and Stark effects Describe the Zeeman effect of atomic hydrogen. Describe the Stark effect of atomic hydrogen.
Class 8 Magnetic property of atoms and molecules (2) Magnetic resonances: ESR and NMR Explain the operation principle of electron spin resonance (ESR). Explain what the hyperfine splitting is.
Class 9 Atomic energy levels and spectra (1) Composite orbital/spin momenta and term symbols Derive the commutation relation between two orbital angular momenta. Derive the term symbols for atoms in the first and the second lows.
Class 10 Atomic energy levels and spectra (2) Stater determinants, LS coupling Derive the Slater determinants of the excited states of He. Describe the operator for the spin-orbit interaction.
Class 11 Atomic energy levels and spectra (3) Selection rules for atomic absorption/emmision molecules Describe the optical selection rules for atomic hydrogen. Explain the splitting in the D lines of arkari atoms.
Class 12 Molecular energy levels and spectra (1) General remarks, molecular rotational spectrum Explain the energy ordering for electronic, vibrational, and rotational motion. Explain the relation between rotational spectra and molecular structure.
Class 13 Molecular energy levels and spectra (2) Molecular vibrational spectrum Describe the selection rules for vibrational transitions. Explain what the Raman process is.
Class 14 Molecular energy levels and spectra (3) Molecular electronic spectum Describe the electronic states of nitrogen molecule. Explain what the Franck-Condon principle is.
Class 15 Molecular energy levels and spectra (4) Relaxation processes in electronic excited states Explain the relation between fluorescence life times and non-radiative transitions. Explain what internal conversion (IC) and intersystem crossing (ISC) are.

Textbook(s)

None required.

Reference books, course materials, etc.

Physical chemistry: A molecular approach, by D. A. McQuarrie and J. D. Simon, The University Science Books.
Physical chemistry, by P. W. Atkins, Oxford University Press.
Molecular Quantum Mechanics, by P. W. Atkins, Oxford University Press.

Assessment criteria and methods

Students will be assessed on their understanding of fundamentals of quantum mechanics and their application to atomic/molecular systems.
Students' course scores are based on the final exam (60%) and exercise problems (40%).

Related courses

  • LAS.C105 ： Basic Quantum Chemistry
  • CHM.C203 ： Exercise in Introductory Quantum Chemistry
  • CHM.C201 ： Introductory Quantum Chemistry

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

No prerequisites are necessary, but enrollment in the related courses is desirable.

Contact information (e-mail and phone)    Notice : Please replace from "[at]" to "@"(half-width character).

Yasuhiro Ohshima
ohshima[at]chem.titech.ac.jp

Office hours

Contact by email in advance to schedule an appointment.
Yasuhiro Ohshima (West Building 4, Room 105B)

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