Electronic structure and ionization potentials of the hydroxymethyl and 1-hydroxyethyl radicals

PHYS 608

Kadir Diri, diri@usc.edu, Boris Karpichev, Hanna Reisler, reisler@usc.edu, and Anna I. Krylov, krylov@usc.edu. Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482
Previous experimental studies on the hydroxymethyl and 1-hydroxyethyl radicals have revealed an unusual, large difference in their ionization potentials (IP). The expected decrease in the IP of the latter radical due to its larger size cannot fully account for the experimentally observed difference of 0.92 eV. Here, this problem is being investigated with the aid of coupled cluster and equation-of-motion calculations. A simple, qualitative explanation based on orbital interactions is proposed to account for the experimental and theoretical results.
 

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