QUANTUM CHEMISTRY

DEPARTMENT OF CHEMISTRY

(Chem 513 - KERTESZ)

**Blackboard (Bb): **I will post material via the Bb system and use it as appropriate and convenient. Please check the site at least once a week for announcements and other information.

Goals:In thisone-semester graduate course the basics of modern quantum chemistry will be covered. Rigorous introduction to quantum mechanics, which prepares students for various areas of spectroscopy and quantum chemistry, will be followed by introduction to modern computational techniques. Students will perform small computational projects using tools learned in the course. Software will be provided. Approximately 50% of the textbook will be covered in the course. This course is a prerequisite for CHEM-582 - Advanced Theoretical Chemistry.

Textbook: . I.N. Levine, Quantum Chemistry, 5th ed., Prentice Hall, NY etc., 1999-2001-& later years. Amazon and other places may have second hand copies. The reviews are very favorable, considered by most a classic. Expensive but simply the best book I know. The last edition contains many useful updates, but the material cannot be covered in one semester. I intend to include some application chapters, depending on student interest, student experience and time.

**Further recommended books**:

F.L. Pilar, Elementary Q.Chem. (A classic, some of the derivations and discussions have been repeated in later texts)

A. Szabo, N.S. Ostlund, Modern Quantum Chem. (McMillan)

L. Salem, The MO Theory of Conjug. Systems (organic oriented, older classic text)

H.F. Shaeffer, *The Electronic Struc. of Atoms and Molecules* (ab initio techniques)

L.D. Landau and E.M. Lifshitz, Quantum Mechanics (a more advanced text)

R. McWeeney, Coulson's Valence, Oxford U.P., various editions (more elementary than this course, but contains easy to follow qualitative discussions including electronegativity, Huckel theory, reactivity)

P.W. Atkins Molec. Quantum Mechanics, Oxford U.P.various editions (very goodsupplementary textbook, some more derivations and a few interpretations using a physicist approach)

**Computer program related books and manuals:**

Gaussian Inc. manualis available free online(very useful in running not only the Gaussian packages (G98, G03) but also in providing practical information about quantum mechanical molecular calculations.)

James B. Foresman, Æleen Frisch*Exploring Chemistry with Electronic Structure Methods, *Pittsburgh, PA : Gaussian, Inc., 1996. [One copy on permanent reserve in the Science Library]

Hyperchem manuals (available in the library, quite well written and another reliable source)[One copy on permanent reserve in the Science Library]

I plan to open two library files for special notes and solution sets. Some of this material will be made available through the Bb site.

**Preliminary Schedule** (will be updated to include more applications):

[The number of meetings in the list is based on 3 classes per week. Since we have a different schedule this year, please adjust it accordingly.]

Topic Chapter

1. Introduction, , molecular geometry, molecular mechanics and computational modeling, potential surfaces, parametrization

2.Postulates of quantum mechanics 1

3.Separation of variables in differential

equations, particle in

1D box2

4. Particle in a well, tunneling, operators, 3D box 2

5. Further postulates3

6. Harmonic oscillator3

7.Potential surfaces, Vibration of molecules4

8.The uncertainty Principle Hyperchem program4

9.Hückel theory, matrices, review of

elementary linear algebra16

10. Potential surfaces, Hyperchem program

11. Angular momentum 5

12. Ladder operators 5

13. Central fields 6

14. Hydrogen atom, atomic orbitals6

15. Rotations of diatomics 6

16. Zeeman effect6

17. 1st exam (in class, one hour)-

18. Hermitian operators7

19. Properties of Eigenfunctions 7

20. Measurement theory7

21. Problem solving-

22. Spin 10

23. Identical particles, determinants10

24. Variation principle8

25. Linear variation methods 8

26. Perturbation theory 9

27. Degenerate PT 9

28. Applications of PT 9

29. Time dependent PT: interaction of

radiation and matter 9

30. Uncertainty principle for t and E,

selection rules of spectroscopy 9

31. Calculation of transition moments and other spectroscopic quantities

32.Many electron atoms,Addition of angular momenta 11

33. Orbitals and the per. table 11

34. Atomic Hamiltonian, Condon-Slater 11

35. Born - Oppenheimer Approx. 13

36. H2+ : one-electron bonding 13

37. Finish H2+ 13

38. Diatomics and molecular orbitals 13

39. Molecular orbital theory-

40. Hartree-Fock theory, MO and VB 13

41.Hartree-Fock theory, Density functional theory

43.Problem solving

Final exam

There will be one or two Saturday problem solving sessions if necessary.

Grading: 20% for 1st exam (in class, 1 hour, open textbook, but no notes or other materials)

30% final exam (time and location assigned by the Registrar, open textbook)

30% homework and

20% computational projects

Homework: There will be 8-9 homework assignments and computational projects. You are expected to submit solutions to all problems, by the deadlines because they are integral parts of the course. To understand the course material you need to study the lecture material and solve problems as we go along. Grading of the homework assignments will be on the basis of whether the solutions are acceptable, exceptional or unacceptable. You may elect to have one homework in the course not to be graded. There will be 3-4 computational projects using quantum chemistry or molecular modeling software, including Hyperchem and Gaussian.

Exams: will consist of problems similar to the homework problems plus

questions related to concepts. Equations will be provided but you may have to rewrite them for use in the exam.

Questions are encouraged. Due to the small size of the class, I intend to lecture in a seminar style.

Office hours and schedule will depend on the schedules of the registered students. I intend to meet 3 times a week.

Prerequisites:Physical Chemistry I and II. More advanced mathematical techniques (operators, matrices, group theory, operators and distributions, etc.) will by introduced in the course. Elementary understanding of the chemical applications of group theory will be assumed at the level of the excellent small book:

A. Vincent: Molecular symmetry and group theory: a programmed introduction to chemical applications(library has copies call nu. QD461.V52)