# SIMULATIONS OF VIBRONIC LEVELS IN DEGENERATE ELECTRONIC STATES IN THE PRESENCE OF JAHN-TELLER COUPLING - EXPANSION OF PES THROUGH THIRD ORDER

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30344

Files Size Format View
abstract.gif 24.31Kb GIF image
MH10.ppt 664Kb Microsoft PowerPoint View/Open
Slide1.GIF 43.97Kb GIF image
Slide2.GIF 11.18Kb GIF image
Slide3.GIF 58.72Kb GIF image
Slide4.GIF 10.53Kb GIF image
Slide5.GIF 12.47Kb GIF image
Slide6.GIF 33.17Kb GIF image
Slide7.GIF 51.54Kb GIF image
Slide8.GIF 50.94Kb GIF image
Slide9.GIF 37.83Kb GIF image
Slide10.GIF 45.00Kb GIF image
Slide11.GIF 10.34Kb GIF image
Slide12.GIF 19.42Kb GIF image
Slide13.GIF 9.272Kb GIF image
Slide14.GIF 15.44Kb GIF image

 Title: SIMULATIONS OF VIBRONIC LEVELS IN DEGENERATE ELECTRONIC STATES IN THE PRESENCE OF JAHN-TELLER COUPLING - EXPANSION OF PES THROUGH THIRD ORDER Creators: Stakhursky, Vadim; Lozovsky, Vladimir A.; Moore, C. Bradley; Miller, Terry A. Issue Date: 2005 Publisher: Ohio State University Abstract: Accurate measurements of vibronic levels in molecules exhibiting Jahn-Teller (JT) activity necessitate the inclusion of JT terms in the full vibronic Hamiltonian. JT terms of up to the second order have long been demonstrated to be important in the analysis of symmetric top molecules}, 435, 1998}. Recently it was pointed out that the inclusion of the interaction of symmetric and degenerate vibrational modes may be necessary to explain peculiarities of the vibronic structure of methoxy }, 21-30, 2003}. We have extended this approach to include terms off-diagonal in the projection of the electronic orbital angular momentum (JT terms) and diagonal in its projection (Fermi coupling terms). The resulting potential energy surface (PES) of the JT distorted degenerate electronic state is treated accurately up to third order in the nuclear coordinates, using a fast, interactive graphical interface software package. The C++/Fortran hybrid was designed to simulate vibronic spectra of JT distorted molecules in the presence of spin-orbit coupling. The multimode calculations include the interaction of up to 3 degenerate vibrational modes and up to 3 symmetric modes. The Franck-Condon approximation is used for the intensity analysis of experimental spectra. The Levenberg-Marquardt least squares fit in conjuncture with a numerical derivatives approach is successfully implemented to optimize the parameters of the Hamiltonian. The new computational package is used in a study of PES parameters of the methoxy (CH$_3$O) radical. Description: {T. A. Barckholtz, T. A. Miller, Int. Rev. Phys. Chem., \textbf{17{J. Schmidt-Klugmann, H. Koppel, S. Schmatz, P. Botschwina, Chem. Phys. Letters \textbf{369 Author Institution: Department of Chemistry, The Ohio State; University, 120 W. 18th Avenue, Columbus, OH 43210 URI: http://hdl.handle.net/1811/30344 Other Identifiers: 2005-MH-10