CHM 6490: Theoretical Molecular Spectroscopy

Spring 2008

 

The first class will meet on Jan 7 (Mon) at UST 0105 (see the map below)

 

Student login

 

Section:                     6789

Room:                    UST (Ustler Hall) 0105 or

NPB (New Physics Building) 1213 (Computer Laboratory)

Period:                       MWF 5 (11:45 – 12:35 PM)

 

Instructor:                So Hirata

E-mail: hirata@qtp.ufl.edu

(352) 392-6976

Office:                        NPB (New Physics Building) 2326

Office Hours:          MWF 6 (12:50 –1:40 PM)

 

Textbook:               Daniel C. Harris and Michael D. Bertolucci

Symmetry and Spectroscopy: An Introduction to Vibrational and Electronic Spectroscopy (Required)

Available from the UF bookstore

 

Other texts:              Peter Atkins & Julio de Paula

Physical Chemistry, 7th Edition

Attila Szabo and Neil S. Ostlund

Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory

 

Corequisites:            CHM 6470 (Chemical Bond and Spectra I)

 

Objective:              Master the theoretical bases of the vibrational (infrared absorption and Raman scattering) and electronic (optical absorption and photoelectron) spectroscopies. Review the point-group symmetry and the basics of quantum mechanics and molecular orbital theory. Write short computer programs for a general finite-difference one-dimensional Schrödinger equation solver (particle in a box, particle in a finite depth, tunneling, harmonic potential, Morse potential, double well potential, finite-temperature Franck-Condon analysis, wave packet dynamics), polyatomic normal coordinate analysis (vibrational spectra of the water molecule), and the Hückel MO method for molecules and periodic extended systems (photoelectron spectra of polycyclic aromatic hydrocarbons and the energy band structures of metallic and semi-conducting polyacetylene).

 

Exams:                       There will be no exams.

 

Class attendance and participation (30 pts): Class will review quantum mechanics, symmetry and spectroscopies by solving problems. Students are asked to work on these problems and show solutions in front of the class. The attendance and participation will total 30 points.

 

Computer lab reports (70 pts): Each student will write short computer programs and solve Schrödinger equations for electronic or vibrational motions. Written reports including the computer codes, their input and output, and a discussion of the results must be submitted. They will total 70 points.

  

Grades:                      The total available points will be 100. Grade A will be given to a score 80 – 100; B to 70 – 79; C to 60 – 69; D to 50 – 59.

 

Honor Code:             Students, faculty, and all participants of UF’s academic activities are bound by an Honor Code (see http://itl.chem.ufl.edu/honor.html).

 

Other information: Students with disability may request special classroom and other facilities through the Dean of Students. Counseling services are available through several UF organizations.

 

Tentative Schedule:

 

Dates

Topics

Book chapters

Jan 7, 9, 11

Point group symmetry review

Chapter 1

Jan 14, 16, 18, 23

Quantum mechanics review

Chapter 2

Jan 25, 28, 30, Feb 1, 4, 6, 8

Computer laboratory (one-dimensional Schrödinger equation solver)

 

Feb 11, 13, 15, 18

Vibrational spectroscopy

Chapter 3

Feb 20, 22+, 25+, 27, 29, Mar 3, 5

Computer laboratory (diatomic molecules)

 

Mar 7, 17, 19, 21, 24

Molecular orbital theory

Chapter 4

Mar 26, 28, 31, Apr 2, 4, 7*, 9*,11*

Computer laboratory (normal coordinate analysis and Hückel MO theory)

 

Apr 14, 16, 18, 21, 23

Electronic spectroscopy

Chapter 5

+Sanibel Symposium (instructor may not be present).

%ACS New Orleans Meeting (instructor may not be present).