Quantum Chemistry

Course Introduction

Shangwu Ding
Department of Chemistry
National Sun Yat-sen University

Updated Feb 2016

Professor:
Dr. Shangwu Ding
Campus phone: 3917, Office: 4022
ding@mail.nsysu.edu.tw
http://140.117.34.2/faculty/phy/sw_ding/sw_ding_c.htm
 : Peter Atkins, Julio de Paula,
Physical Chemistry, 10th Edition, 2014,
Oxford University Press.
ISBN-978-019-969740-3

2312351185

E-mail:
eurasia@eurasia.com.tw
Phone: 02-8912-1188,02-8912-
1188
FAX06-288-1166

0980-08107, 0929-075201

Thomas Engel, Phillip Reid,
PHYSICAL CHEMISTRY, 3rd
Edition, Prentice Hall, 2016,
ISBN- 978-0321812001 1
2005
http://140.117.34.2/faculty/phy/sw_ding/pchem1-00.htm

 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 Schrdinger 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
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).

http://140.117.34.2/faculty/phy/sw_ding/pchem1-00.htm

2-4

Teaching Methods

Blackboard and Powerpoint Lectures + Discussion

Grading Scheme
1.Attendance10%
2.Assignment30%
3.Mid-term exam20%
4.Final exam40%


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

Week 3: The Principles of Quantum Mechanics--Operators (Hermiticity, Egenvalues,

3 2016/03/07~2016/03/13
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



1:
1300-1500
E4022
2
1600-1800
E4022

09129138333917

Class Representative: ???

 A quick tour of the history of
quantum chemistry (up to 1940)
Greek atomic theory de Brodgiles wave
Daltons atomic theory Schrodingers wave equation
Arrhenius ions Heisenbergs observables and
Thomsons electron uncertainty principle
Rutherfords nucleus Paulis exclusion principle
Plancks quantum Heitler-Londons hydrogen molecule
Einsteins photon Paulings chemical bond
Bohrs model Herzbergs molecular spectra


 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 Heisenbergonly 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, Thered 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.
Herzbergmolecular vibration and rotation tell us a lot

Energy
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.