Examining the Jahn Teller and pseudo-Jahn Teller effects in the nitrate radical

PHYS 589

Kana Takematsu, kana@caltech.edu1, Mitchio Okumura, mo@its.caltech.edu1, and John F Stanton, stanton@jfs1.cm.utexas.edu2. (1) Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Division of Chemistry and Chemical Engineering, M/S 127-72, Pasadena, CA 91125, (2) Department of Chemistry, University of Texas, Austin, TX 78712
The nitrate radical NO3 is the most important night-time oxidant in the atmosphere. Despite its apparently simple molecular structure, the lowest electronic states of this open shell radical remain poorly understood. In particular, the three lowest states of NO3 have attracted attention as a benchmark for testing models of the Jahn Teller (JT) and pseudo-JT effects. We present the cavity ringdown (CRD) spectrum of the forbidden transition of NO3 A 2E"←X 2A2'. New insights from comparison of data with simulations based on a model Hamiltonian developed by Koppel, Domcke, and Cederbaum that incorporates both JT and PJT couplings will be discussed.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008