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Quantum Chemistry
Course Introduction課程介紹
Shangwu Ding
Department of Chemistry
National Sun Yat-sen University
（Updated Feb 2016）
授課老師Professor:
Dr. Shangwu Ding 丁尚武
Campus phone: 3917, Office: 理東4022
[email protected]
http://140.117.34.2/faculty/phy/sw_ding/sw_ding_c.htm
教材: Peter Atkins, Julio de Paula,
Physical Chemistry, 10th Edition, 2014,
Oxford University Press.
ISBN-978-019-969740-3
書商： 歐亞書局有限公司
231台北縣新店市寶橋路235巷118號5樓
E-mail: [email protected]
Phone: 02-8912-1188,02-8912-1188
FAX：06-288-1166
聯絡人： 黃國雄先生
手機：0980-08107, 0929-075201
主要參考書：
Thomas Engel, Phillip Reid,
PHYSICAL CHEMISTRY, 3rd
Edition, Prentice Hall, 2016,
ISBN- 978-0321812001 或第1版
（2005）
課程網址：http://140.117.34.2/faculty/phy/sw_ding/pchem1-00.htm
含上述教材及參考書的講義投影片，作業及答案，學生提問及回答 等（限修課學生使用）
主要內容The Content of the Course
This course will cover basic quantum mechanics (atomic and molecular structure) and basic spectroscopies (Visible, UV, IR,
Raman etc.). There are 7 chapters (see textbook). The following major topics will be taught in 48 lectures:
1. The Origins of Quantum Mechanics--From Classical to Quantum Mechanics
2. Dynamcis of Microscopic Systems -- The Schrödinger Equation
3. The Basics of Quantum Mechanics: Postulates, Operators (and Matrix), Uncertainty, Measurement
4. Using Quantum Mechanics on Simple Systems
5. The Particle in the Box and the Real World
6. Commuting and Noncommuting Operators and the Surprising effects of Entanglement
7. A Quantum Mechanical Model for the Vibration and Rotation of Molecules
8. The Vibrational and Rotational Spectroscopy of Diatomic Molecules
9. The Hydrogen Atom
10. Multielectron Atoms
11. Examples of Spectroscopy Involving Atoms
12. Chemical Bonding in H2+ and H2
13. Chemical Bonding in Diatomic Molecules
14. Molecular Shapes and Energy Levels for Polyatomic Molecules
15. Electronic Spectroscopy
16. Computational Chemistry
17. Molecular Symmetry
課程目標Objectives of the Course
The students are expected to have a good command of basic principles of
quantum mechanics and how to apply them to solve basic problems
important to chemistry, in particular, the theoretical background of atomic
and molecular structure and spectra. The students are required to be familiar
with the wavefunctions and energy levels of typical quantum mechanical
systems such as particle-in-box, vibrator, rotor, hydrogen and hydrogen-like
atoms, hydrogen molecule, heteronuclear diatomic molecules. The students
will be able to apply group theory to determine the IR, Raman activity of a
(simple) molecule or group. The students will learn basic knowledge and skills
in doing computational quantum chemistry.
This course requires students to have taken basic and advanced calculus
(including differential equations), matrix algebra, point group theory as well as
general physics (classical Newtonian mechanics and electromagnetism).
特別提醒：此課程有較強的數學和物理的預備要求： 高等微積分（含微
分方程），矩陣代數，點群理論，普通物理學（力學，電磁學），如這
些方面有問題，請在修課前儘早補習，並及時接受輔導。
請好好利用課程網頁的資料：
http://140.117.34.2/faculty/phy/sw_ding/pchem1-00.htm （含講義投影片，
作業，答案，參考資料等。請修課同學下載並盡量多花時間閱讀。）
另外，每禮拜我將提供2-4小時的數學及物理的補習及答疑，請在數理方
面感到有困難的同學盡量多參加。
授課方式Teaching Methods
Blackboard and Powerpoint Lectures + Discussion
評分方式﹝評分標準及比例﹞Grading Scheme
1.Attendance：10%
2.Assignment：30%
3.Mid-term exam：20%
4.Final exam：40%
週次 日期
授課內容及主題
1
2016/02/22~2016/02/28
Week1： Introduction--The Origins of Quantum Mechanics
2
2016/02/29~2016/03/06
Week 2： Dynamics of Microscopic Systems--Schroedinger Equation
3
2016/03/07~2016/03/13
Week 3: The Principles of Quantum Mechanics--Operators (Hermiticity, Egenvalues,
Commmutation), Superposition, Uncertainty, Measurement
4
2016/03/14~2016/03/20
Week 4: Translation
5
2016/03/21~2016/03/27
Week 5: Vibration
6
2016/03/28~2016/04/03
Week 6: Rotation
7
2016/04/04~2016/04/10
Week 7: Hydrogen Atom
8
2016/04/11~2016/04/17
Week 8: Many-electron Atoms
9
2016/04/18~2016/04/24
Week 9: Atomic Spectra + Mid-Term Exam
10
2016/04/25~2016/05/01
Week 10: Valence Bonding Theory and Molecular Orbital Theory
11
2016/05/02~2016/05/08
Week 11: Homonuclear Diatomic Molecules
12
2016/05/09~2016/05/15
Week 12: Heteronuclear Diatomic Molecules
13
2016/05/16~2016/05/22
Week 13: Ployatomic Molecules and Computational Chemistry
14
2016/05/23~2016/05/29
Week 14: General Features of Molecular Spectroscopy, Molecular Rotation
15
2016/05/30~2016/06/05
Week 15: Rotationall Spectroscopy of Diatomic Molecules
16
2016/06/06~2016/06/12
Week 16: Vibrational Spectroscopy of Diatomic Molecules
17
2016/06/13~2016/06/19
Week 17: Electronic Transitions and Electronic Spectra
18
2016/06/20~2016/06/26
Week 18: Review and Final Exam
課業討論時間
時段1:
時間：星期二13：00-15：00
地點：E4022
時段2：
時間：16：00-18：00
地點：E4022
臨時聯絡人： 鄭人豪（博士生）0912913833，校內分機：3917
Class Representative班代: ???
校內： ； 手機：
A quick tour of the history of
quantum chemistry (up to 1940)
• Greek atomic theory
• Dalton’s atomic theory
• Arrhenius’ ions
• Thomson’s electron
• Rutherford’s nucleus
• Planck’s quantum
• Einstein’s photon
• Bohr’s model
• de Brodgile’s wave
• Schrodinger’s wave equation
• Heisenberg’s observables and
uncertainty principle
• Pauli’s exclusion principle
• Heitler-London’s hydrogen molecule
• Pauling’s chemical bond
• Herzberg’s molecular spectra
一尺之棰
日取其半
萬世不竭
莊子
沒人睬我
Ancient Greeks
• Matter cannot be divided infinitely; there should be a limit beyond which
matter cannot be further broken.
• ATOM – unbreakable.
Democritus as
right; Aristotle
was wrong!
Svante Arrhenius: Dalton theory is flawed
But I really did not
know what is an
ion
+
Thomson: Arrhenius was right, atoms do have structure!
I now what
Arrhenius’
ions mean
Ernest Rutherford: the atoms are mostly empty!
The electrons and nucleus in the
diagram are enlarged. A real atom
is much more empty than this!
Electrons may be used as best
‘light’ to see tiniest possible
things!
Niels Bohr: atoms are a tiny solar system
I can explain these
colors
Quantum Transition
Erwin Schrodinger: I can calculate the spectrum of
hydrogen atom
Sorry, the law for microscopic objects is
a little bit more complex than F = ma!
Werner Heisenberg：only observables are meaningful in
microscopic world; no ‘reality’ before measurement
Any physical quantity must be treated as
a differential operator (or matrix).
Simultaneous measurements of two physical
quantities may interfere with each other, leading to
uncertainties:
Wolfgang Pauli: Electrons are Fermion
Electron is bizarre; a pair of
electrons is insane.
One electron is fun; a pair of
electrons is ecstasy.
This table tells us
that our world at
the fundamental
level is quantum
mechanical.
Periodicity is a
consequence of
quantum
mechanics.
The ‘shell and subshell’ turned out to correspond to
the physical quantities we can possibly measure of an
atom (good quantum numbers)
Organic Chemistry Depends on Covalent Bonding.
Without Covalent Bonding, There’d be no Organic Compounds.
Covalent Bonding Had Been Very Mysterious Before 1927.
• Formed between two neutral atoms
• Saturation
• Directionality
• Resonance/Hybridization
• Etc.
Walter Heitler, Fritz London:
hydrogen molecule exists, thanks to quantum mechanics.
God modified the law in
microscopic world so that
molecules can form.
Linus Pauling： I understand covalent bond. Organic
chemistry would not have existed had the microscopic
world obeyed Newtonian o Maxwell Laws.
Energy
Herzberg：molecular vibration and rotation tell us a lot
Electronic first excited state
Electronic ground state
Vibrational state
Nuclear Coordinate
The objectives of quantum chemistry
• The structure of atoms and molecules
• The dynamics of molecules
• The interactions between molecules
• It has achieved tremendous progress but it is still developing.