Ehrenfest dynamics of the laser control of molecular reactions

PHYS 457

Christine M. Isborn, cisborn@u.washington.edu and Xiaosong Li, li@chem.washington.edu. Department of Chemistry, University of Washington, Box 351700, Seattle, WA 98195-1700
Understanding the energy transfer from an intense, ultrafast laser pulse to the dynamics of molecules is essential for predicting, controlling and creating new laser induced chemical reactions. To gain insight into the mechanisms of dissociation and optimal control, we extend time-dependent density functional theory (TDDFT) methods to include dynamics and the real time effects of a pulsed laser field. The method of solution of the TDDFT and TDHF equations allows for strong couplings and does not assume a small perturbation as some methods that solve for response to electromagnetic fields. The effects of pulse shape, duration, intensity, frequency, and polarization are explored in the context of simple organic systems such as the acetylene dication.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006