Course: CH 333 Advanced Physical Chemistry
Semester: Spring, 2020

Professor: Carl Salter CHS 221               phone 625-7920

You do not need to buy a book for this course, but you will need access to
J.B. Foresman & A. Frisch, Exploring Chemistry with Electronic Structure Methods, 3rd Ed. Gaussian, Inc 2015.
additional text: P. W. Atkins & J. de Paula, Physical Chemistry, 8th Ed. W. H. Freeman Publishing Co., 2006 
plus other handouts from POGIL materials on P Chem.

Course Objectives:
The Advanced Physical Chemistry course will cover modern theories and techniques in physical chemistry that are applied to many areas of chemical research. To this end, the two principle topics of the course will be computational chemistry and spectroscopy. All three modern techniques in computational chemistry, molecular mechanics, semi-empirical methods, and ab initio methods will be studied, and we will look at examples from the literature where these computational methods have been used in research applications. The wide variety of spectroscopic techniques used to analyze chemical systems will be examined, with particular focus on vibrational and rotational spectroscopy. Lasers and modern laser spectroscopy will also be covered.
 

Tentative Schedule:
Jan 21 - 28         Introduction to WebMO and Gaussian
Feb 4 - 25          Group Theory
March 11 - 25    Excited States and Atomic Spectroscopy 
April 2 - 30        Reactivity of Organic Molecules

Topics:

Molecular Symmetry Atkins Chapter 12 1,2,4,7,8,13,14

Computational Chemistry Handout

Rotational and Vibrational Spectroscopy Atkins Chapter 13 4,6,8,9,11,12

Electronic Spectroscopy Chapter Atkins 14 1,2,3,4,5,8,12

Lasers Handout, JMU laser workshop

Magnetic Resonance Atkins Chapter 15 1,2,3,4,5,6,7

Assignments and Evaluation:

Literature review                                                    15%
From the primary literature, review one paper on an aspect of the physical chemistry of a metal complex with citric acid. 
Build both a physical and computer model of the complex.  Either experimental or theoretical research is fine.
The publication date of the paper should be January 2012 or later. 
Outline by Feb 14, final draft April 3.                    

Calculations on Hydrogen peroxide                       15%
Develop a complete presentation on results of ab initio calculations on hydrogen peroxide. 
Include comparisons to experimental data.  Due March 10.         

Class Presentation                                                   15%
Develop a teaching module or activity that uses computational chemistry to teach a topic in chemical reactivity.
The activity should include an example calculation from Exploring Chemistry. 
Present it to a class.    date to be determined                                            

Reports on Electronic Structure Calculations        15%
Through out the semester there will be required calculations that you will perform using Gaussian using WebMO. 
You will need access to a computer program that diagonalized matrices.  For example, https://matrixcalc.org/en/
You must submit written summaries of your results that indicate their chemical significance.

Mid-term  Exam    date to be determined               20%


Final Exam       Monday, May 4, 10:15 AM           20% 


It is within the instructor’s purview to apply qualitative judgment in determining grades for an assignment or for the course.


Students who wish to request accommodations in this class for a disability should contact the Academic Support Center.
Accommodations cannot be provided until authorization is received from the Academic Support Center.

Academic Support

Moravian offers a variety of kinds of support for academics beyond the classroom.  For more information on the offerings that can help you be successful in classes, visit the Academic Support website. All academic support offerings are free to all Moravian students.

Academic Support includes peer learning and tutoring of several kinds. All tutoring begins in the second week of classes. At that time, drop-in tutoring services become available for a variety of different subjects and courses. For a full list of these for each semester, visit this website. These sessions do not require an appointment. For subjects and classes not covered by drop-in tutoring, peer tutoring may still be available.  Please read more about tutoring and peer learning options, policies, and operations here. If you have questions about tutoring or other academic support services after reviewing the information in these links, please contact Mr. Matthew Werkheiser, Coordinator for Tutoring and Academic Support, at 610-625-7843 or by email at werkheiserm@moravian.edu.