OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30994

Show full item record

Files Size Format View
abstract.gif 21.09Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Methoxy2006_2.ppt 1.565Mb Microsoft PowerPoint View/Open
Slide1.GIF 19.93Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide2.GIF 10.45Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide3.GIF 58.72Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide4.GIF 62.05Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide5.GIF 35.57Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide6.GIF 10.01Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide7.GIF 11.23Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide8.GIF 41.30Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide9.GIF 34.07Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide10.GIF 37.61Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide11.GIF 33.05Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide12.GIF 11.34Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide13.GIF 12.38Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide14.GIF 15.44Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Slide15.GIF 34.48Kb GIF image Thumbnail of SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL

Title: SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH$_3$O RADICAL
Creators: Stakhursky, Vadim; Liu, Xiaoyong; Lozovsky, Vladimir A.; Sioutis, Ilias; Moore, C. Bradley; Miller, Terry A.
Issue Date: 2006
Publisher: Ohio State University
Abstract: Methoxy is a radical ubiquitous in the reactions of combustion and oxidation of hydrocarbon compounds in the atmosphere. Because of its relatively small size and degenerate $\tilde{X}$$^2$E ground electronic state, it presents a benchmark system for theoreticians to study the multimode Jahn-Teller (JT) effect in the presence of spin-orbit interaction. We have coupled an effective Hamiltonian, including Jahn-Teller coupling terms of up to 3$^d$ order, with a powerful computational engine that allows for quick calculations of spin-vibronic eigenstates and, correspondingly, eigenfunctions from which spectrum intensities can be derived. A graphical user interface, coupled with this computational core, helps to visualize the simulated spectra and compare them with the experimental traces. We simulate and discuss the intensities and spin-vibronic level positions, that we have observed in 4 dispersed fluorescence spectra obtained by pumping the $\tilde{A}$ state vibrational levels 3$^5$, 3$^1$4$^1$, 3$^3$5$^1$ and 3$^3$6$^1$, and complementary data that have been obtained in SEP experiments of Temps and coworkers}.
Description: Author Institution: Department of Chemistry, The Ohio State University, 120 W. 18th Avenue, Columbus, OH 43210
URI: http://hdl.handle.net/1811/30994
Other Identifiers: 2006-RF-08
Bookmark and Share