An Integrated Experimental and Computational Study of Relocalization in pi-Conjugated Combustion Intermediates
Abstract
We have constructed the first potential energy surfaces for relocalization that parametrize the system along all of the local coordinates involved in the motion. The first surface we evaluated is for the HC3O radical, evaluating the energy at about 250 points as a function of the HCC and CCO bending angles, and along the CCC asymmetric stretching coordinate. An analogous series of calculations has also been carried out for the cyclooctatetraenyl radical. We then employed our own software, FENMvib, to extract the wave-functions and energies of the vibrational states corresponding to excitation of the isomerization coordinate. Support of our related experimental work has upgraded an existing spectrometer to allow us to scan for new rotationally resolved infrared spectra of these radicals. We have been scanning the 2000 cm-1 region for carbon stretching transitions of HC3O, and recent improvements should bring the transition intensities within the detectable range of our experiment.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 09, 2010
- Accession Number
- ADA535080
Entities
People
- Andrew L. Cooksy
Organizations
- San Diego State University