ADVANCED PHYSICAL CHEMISTRY, Chem 658/336, Wed. 6-9 pm, Spring, 2007

 

Dr. Carol Venanzi

Office: 323B Tiernan

(973) 596-3596

venanzi@adm.njit.edu

 

Course Web Site: http://www-ec.njit.edu/~venanzi/chem658/chem658.html

 

TEXT: Quantum Chemistry, 5th Ed., Ira N. Levine, Prentice Hall, 2000

 

LOCATION: Lecture (approximately  6 - 7:30pm): Tiernan 321A.  Computer Lab (approximately 7:30 – 9pm): Colton 425.

 

COMPUTER ACCOUNTS: In order to use the SGI workstations, you must have an afs account.  To get an account, go to http://newacct.njit.edu & fill out the form.  You will have an account by 6am the next day.

 

E-MAIL: Please check your NJIT UCID e-mail accounts for messages & updated course information

 

COURSE WEB SITE: Check out the web site for copies of the syllabus, lecture notes, additional notes, additional readings, problem set assignments & answers, Spartan lab assignments & results, advice on how to prepare the project.

 

SEARCHING THE CHEMICAL LITERATURE: This is an important skill that will help you find background information for your project. The Library “how to” page is very useful for tips on a variety of issues: http://www.library.njit.edu/howto/.  In particular see the tutorial on searching the chemical literature: http://www.library.njit.edu/staff-folders/slutsky/tutorial/chemtutorial.html.  The library has a link to DATABASES: http://www.library.njit.edu/mainpages/lib_database.cfm.  A useful database is MEDLINE (PUBMED).  Under CHEMISTRY DATABASES, the most useful ones are American Chemical Society Journals Online and Chemical Abstacts (SciFinder Scholar; Scopus).  You can download pdf’s of articles from ACS journals if you are using a computer on campus or a VPN off campus.  Also the ELECTRONIC JOURNALS link connects to a many journals, some of which allow you to download the pdf’s (depending on whether NJIT has the print subscription or whether NJIT subscribes to the journal through SCIENCE DIRECT).  Sign up for a SCIENCE direct account using an NJIT computer or VPN: http://www.sciencedirect.com/science.  Also Rutgers Dana library has a complementary collection of chemistry journals: http://www.libraries.rutgers.edu/.  Pdf’s can be downloaded from computers at the Rutgers library.

 

 

GRADE: 20% Exam I, 20% Exam II, 20% Exam III, 10% Lab Notebook, 30% Project

 

OFFICE HOURS: Wed. 5-6pm & by appointment

 

 

 

SCHEDULE

 

            WEEK                        DATE             TOPIC

 

                 1             Jan. 17                 Theory: The Schrödinger Equation (Ch.1 Levine)

                                                            How to search the chemical literature

                                                            Lab: #11 Conformational Isomerism in n-Butane

 

                 2                    24                 Theory:  Model System-Particle in a Box (Ch. 2)

                                                            Lab: #44 Addition of Singlet Diflurocarbene to Ethylene

 

                 3                    31                 Theory. Mathematical Operators (Ch. 3)

                                                            Lab: #6 Substituent & Solvation Effects on Tautomeric Equilibria

 

                 4              Feb. 7                 Theory: Model System-Harmonic Oscillator (Ch. 4)

                                                            Lab: #30 Aqueous pKa's of Organic Acids

 

                 5                    14                 ***Exam I (Ch. 1-3)***                               

                                                            Lab: #21 IR Spectrum of Acetic Acid

                                                                       

                 6                    21                 Theory: Angular Momentum (Ch. 5)

Projects: Bring in project ideas & literature for approval

                                                           

                 7            Feb. 28                 Theory: The Hydrogen Atom (Ch. 6): Rigid Rotor

                                                            Lab: Project

 

                 8              Mar. 7                 Theory: The Hydrogen Atom (Ch. 6)-continued

                                                            Lab: Project

 

                                       14                 NO CLASS-SPRING BREAK

 

                 9                    21                 ***Exam II (Ch. 4, 5, part of 6 (Rigid Rotor)***                 

                                                            Lab: Project

 

                                       26                 LAST DAY TO WITHDRAW

 

               10                    28                 Theory: Theorems of Quantum Mechanics (Ch. 7)

                                                            Lab: Project

 

               11              Apr. 4                 Theory: Variation Method (Ch. 8)    

                                                            Lab: Project

 

               12                    11                 Theory: How to do a poster presentation

                                                            Lab: Project

 

               13                    18                 ***EXAM III (Ch. 6, H atom), 7 & 8)***   

                                                            Lab: Project

 

               14                    25                 Lab: Project

 

                                 May 1                 TUES FOLLOWS FRI SCHEDULE

                                         2                 READING DAY-WED

 

                                         9                 PROJECT PRESENTATIONS

 

            The 3-hour class period will be approximately one half lecture and one half lab.  The laboratory section will feature the use of the SPARTAN quantum mechanics package on the SGI workstation.  The three exams will be open book, one and one half hours long, followed by a lab period.

 

            Problem sets will be assigned every week, but will not be collected and graded.  The solutions are on my web site, and will be discussed in class.  Computer experiments will be assigned every week, but will not be collected and graded.  The purpose of the experiments is to familiarize the students with techniques they can use in their projects.  Each student will design (with my advice) and work on a computational project.  The results of the work will be presented in a poster session on May 9. STUDENTS MUST PURCHASE A BOUND NOTEBOOK & BRING IT TO CLASS EVERY WEEK TO RECORD THE RESULTS OF THE COMPUTER LAB EXPERIMENTS & THE INDIVIDUAL RESEARCH PROJECT.  EVERY MEETING WITH ME ON THE PROJECT WILL INVOLVE SHOWING ME THE LATEST RESULTS IN THE NOTEBOOK. I WILL SIGN THE PAGES OF THE NOTEBOOK AFTER EACH LAB & AFTER EACH PROJECT MEETING.  The notebook is meant to be a useful journal in which results are recorded.  Pages should not be torn out.  Errors should just be crossed out.  Results should not be recorded on pieces of paper in the lab & then transferred to the notebook—rather they should be recorded directly in the notebook. Students will not be graded on neatness of the notebook, but rather on whether it is being used as a research tool.

 

 

MATERIAL ON RESERVE:

 

            Examples of student projects (1 copy)

            Jobs in the Drug Industry: A Career Guide for Chemists, Friary (1 copy)

            Quantum Mechanics, 5th Ed., Levine (1 copy)

            ***Essentials of Computational Chemistry,*** Cramer (1 copy). See also Chris Cramer’s web site based on his book: Essentials of Computational Chemistry: http://pollux.chem.umn.edu/8021/

An Introduction to Molecular Orbitals, Jean & Volatron  (1 copy)

            Quantum Mechanics in Chemistry, Simons & Nichols (1 copy)

            The Theory of Intermolecular Forces, Stone (1 copy)

            Molecular Orbital Calculations for Biological Systems, Sapse (1 copy)

            The Transition State, T. Fueno (1 copy)

            Ab Intio Molecular Orbital Theory, Hehre, Radom, Schleyer & Pople (1 copy)

            Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Foresman & Frisch (2 copies)

            A Laboratory Book of Computational Organic Chemistry, Hehre, et al. (2 copies)

            Practical Strategies for Electronic Structure Calculations, Hehre, et al. (1 copy)

            Spartan 5 User’s Guide (2 copies; also one copy in SGI lab)

            Guide to Molecular Mechanics and Molecular Orbital Calculations in Spartan (2 copies; also one copy in SGI lab)

            Spartan Tutorial (2 copies; also one copy in SGI lab)

            Guide to Density Functional Calculations in Spartan (2 copies)

 

OTHER USEFUL BOOKS:

            Reviews in Computational Chemistry (circulating: QD 39.3 E46 R48); A multi-volume set that summarizes major topics in computational chemistry

            Encyclopedia of Computational Chemistry (noncirculating: QD 39.3.E 46.E53.1998). Short summaries of various topics by experts in the field.

           

           

USEFUL &/OR INTERESTING LINKS:

Theoretical Chemistry: A Self-Guided Introduction for College Students: http://simons.hec.utah.edu/TheoryPage/index.html.

 

Computational Chemistry Teaching Modules: http://www.chem.swin.edu.au/modules/index.html

Computational Chemistry Resources: http://www.chem.swin.edu.au/chem_ref.html

 

Computational Chemistry List (discussions): http://ccl.osc.edu/chemistry.html

 

Advanced Molecular Orbital Lecture Topics from the Center for Computational Chemistry, University of Georgia: http://ccl.osc.edu/chemistry.html

 

Mathematical Challenges in Theoretical Chemistry: http://www.nap.edu/readingroom/books/mctcc/

 

Computational Chemistry Group at University of Minnesota:  http://comp.chem.umn.edu/.

NIST: Computational Chemistry Comparison & Benchmark Database: http://srdata.nist.gov/cccbdb/

 

Engineering Computing (EC): http://www-ec.njit.edu