CHM 545 - Quantum Chemistry I
Time: Mon./Wed./Fri. 9:40-10:30 am
Location: PS H433
Instructor: Prof. Dmitry Matyushov
Office: PSF 348
Phone: (480)9650057
E-mail: dmitrym@asu.edu
Office hours: Mondays and Wednesdays, 10:30 - 11:30 am
Text: Symmetry and Spectroscopy, by Daniel C. Harris and Michael D. Bertolucci
Additional Text: Quantum Mechanics in Chemistry, by George C. Schatz and Mark A. Ratner
Course web page: http://www.public.asu.edu/~dmatyus/teaching/chm545/chm545.html
 Abstract
Formal presentation of Quantum Mechanics using both the Schrodinger wave equation and Heisenberg matrix formulations. Vibrational and rotational states of polyatomic molecules and angular momentum theory. Introduction to group theory. Quantum mechanical selection rules in spectroscopy. Theory of optical band-shapes and electron transfer reactions.
Tentative outline of the topics:
Section 1
Basic concepts of quantum mechanics

Section 2
Group theory for chemistry
Section 3
Molecular orbital theory (symmetry formulation)

Section 4
Time-dependent quantum mechanics and transition probability.
Section 5
Vibrational and Raman spectroscopy
Section 6
Electronic spectroscopy
Section 7
Theories of reaction rates in condensed environments

  Grading:
Homework: Four homework assignments will be given during the semester, each of which must be turned in by 6:00 PM on the due date. 50%
Mid-term exam: A one-hour mid-term exam will be given in class on a date to be announced later. 25%
Final exam: In-class presentation. 25%
All exams are open-book and open-notes.
  Syllabus:
Syllabus
Schedule
  Computational Lab:
GAUSSIAN input files and Mathematica files
  Lecture Notes:
Introduction
Basics of quantum mechanics
Atomic Orbitals
Molecular Symmetry
Molecular Orbitals
Transition Probability
Vibrational Spectroscopy
Electronic Spectroscopy
Chapters 4 and 5 from Schatz and Ratner
Chapter 8 from Mataga's book
Betaine-30 notebook
  Homework Assignments:

No. Assignment SolutionsAssigned OnDue Date
1 02/13/06 02/20/06 by 6PM
2 04/04/0504/11/05 in class presentation
3 04/18/0504/25/05 by 6PM
  Exams:
Midterm Exam Solution 03/22/05
Final Exam May 8, 7:40-9:30 AM
End of classes May 2