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2016　Quantum Chemistry

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Academic unit or major
Undergraduate major in Chemistry
Instructor(s)
Kawai Akio 
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
2016
Offered quarter
3Q
Syllabus updated
2016/4/27
Lecture notes updated
-
Language used
Japanese
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Course description and aims

This course focuses on electronic states of atoms and molecules and nature of chemical bonds of various simple molecules. By combining lectures and exercises, the course enables students to understand the fundamentals of quantum mechanics that is important to describe the subjects mentioned above. In particular, angular momentum of atoms and molecules are focused. Some important operators such as angular momentum operators and shift operators are explained to understand electronic states of atoms and molecules precisely. To calculate energies, angular momentum and light absorption probability of some example chemicals such as hydrogen atom, organic radicals, aromatic and aromatic ketone compounds, some approximation methods such as time-dependent perturbation theory and Born-Oppenheimer approximation are explained.

This course aims to establish a quantum chemical basic knowledge that is necessary for students to understand and utilize various phenomena of chemical compounds. In addition to idea of energy for quantum states which students learned at courses of LAS.C105：Basic Quantum Chemistry and CHM.C201 : Introductory Quantum Chemistry, students will learn angular momentum of chemical substances by this course. Students will understand some chemical phenomena such as photo-absorption and emission, and energy relaxation of the excited state molecules, in the light of both energy and angular momentum of quantum states.
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Student learning outcomes

By the end of this course, students will be able to:
(1) Understand electronic properteis 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.

Keywords

Physical chemistry, Quantum mechanics, Atoms, Molecules, Electronic state, Anugular momentum

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 Angular momentum of electronic state 1 : The angular momentum operators and the shift operators Calculate angular momentum by angular momentum operators
Class 2 Angular momentum of electronic state 2 : Angular momenta for orbital motion and spin Explain angular momenta of chemical compounds
Class 3 Perturbation theory for degenerate states Derive formula for degenerate system under a certain perturbation.
Class 4 Electronic state of many electron atom 1: Term symbols Explain Term symbols of many electron atoms
Class 5 Electronic state of many electron atom 2: Slator determinante Explain Slator determinante of atom with n electrons
Class 6 Electronic state of many electron atom 3: Electronic states of carbon atom Explain Term symbols of carbon atom at the ground electronic configulation
Class 7 Electronic state of many electron atom 4: Hund's rule Explain Hund's rule for many electron atom.
Class 8 Electronic state and term symbol of diatomic molecule Explain Term symbols of the ground state of hydrogen molecule
Class 9 Electron spin 1: Magnetic moments and spin orbit interactions of atoms and molecules Explain two diferent angular momenta of chemical compounds.
Class 10 Electron spin 2: The spectra of atoms and Zeeman effect Explain Zeeman effect for Sodium D line
Class 11 Light absorption and emission of atoms and molecules 1: Time-dependent perturbation theory Explain transition moment for light absorption of chemicals by using time-dependent purterbation theory
Class 12 Light absorption and emission of atoms and molecules 2: Selection rules of optical transitions in the hydrogen atom and the harmonic oscillator Explain selection rules for optical transtions of harmonic oscillator.
Class 13 Light absorption and emission of atoms and molecules 3: Magnetic resonance Explain hyperfine structure
Class 14 Relaxation of electronic excited states 1: Vibronic coupling and internal conversion Explain how internal conversion proceeds on the basis of vibronic interaction
Class 15 Relaxation of electronic excited states 2: Spin-orbit interaction and intersystem crossing Explain how intersystem crossing proceeds on the basis of spin-orbit interaction

Textbook(s)

None required

Reference books, course materials, etc.

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

Assessment criteria and methods

(1) Students will be assessed on their understanding of physicochemical properties of atoms and molecules
on the basis of quantum mechanics, 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) is 50 units, and 2)-3) are 25 units each.

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).

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

Office hours

contact by email in advance to schedule an appointment

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