# Knowledge Bank

## University Libraries and the Office of the Chief Information Officer

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30996

Files Size Format View
abstract.gif 23.14Kb GIF image
cpd_osu2006.ppt 670Kb Microsoft PowerPoint View/Open
Slide1.GIF 20.55Kb GIF image
Slide2.GIF 8.338Kb GIF image
Slide3.GIF 10.22Kb GIF image
Slide4.GIF 12.13Kb GIF image
Slide5.GIF 5.886Kb GIF image
Slide6.GIF 7.414Kb GIF image
Slide7.GIF 6.908Kb GIF image
Slide8.GIF 24.11Kb GIF image
Slide9.GIF 10.16Kb GIF image
Slide10.GIF 7.770Kb GIF image
Slide11.GIF 8.897Kb GIF image
Slide12.GIF 10.32Kb GIF image
Slide13.GIF 7.427Kb GIF image
Slide14.GIF 7.885Kb GIF image
Slide15.GIF 8.757Kb GIF image
Slide16.GIF 7.435Kb GIF image
Slide17.GIF 12.02Kb GIF image

 Title: PHOTOELECTRON SPECTROSCOPY OF CYCLOPENTADIENIDE: ANALYSIS OF THE JAHN-TELLER EFFECTS IN THE CYCLOPENTADIENYL RADICAL Creators: Ichino, Takatoshi; Gianola, Adam J.; Lineberger, W. Carl; Stanton, John F. Issue Date: 2006 Publisher: Ohio State University Abstract: The 351.1 nm photoelectron spectrum of cyclopentadienide anion has been measured. The spectrum, which reveals that the electron affinity of the cyclopentadienyl radical is 1.812 $\pm$ 0.005 eV, exhibits rich vibronic structure in the $\tilde{X} ^{2}E_{1}^{\prime \prime }$ state. The degenerate states interact via linear Jahn-Teller couplings along the $e_{2}^{\prime }$ modes. Equation-of-motion coupled-cluster calculations (EOMIP-CCSD) have been performed, and the coupling coefficients have been derived. Only negligible displacements from the anion to radical ground states are predicted along the $a_{1}^{\prime }$ mode (ring stretching), suggesting that the spectrum consists primarily of activity involving the Jahn-Teller modes. Model diabatic potentials of the degenerate states have been constructed around the anion geometry in terms of the anion reduced normal coordinates. In addition to the linear Jahn-Teller couplings, bilinear couplings between the $a_{1}^{\prime }$ and $e_{2}^{\prime }$ modes have also been included in the model potentials. Simulation based on the model Hamiltonian reproduces the observed spectrum very well, identifying the vibronic levels of the radical. The bilinear couplings have significant effects on the simulation, analogous to the situation for another Jahn-Teller system, methoxy radical. Our results are compared with a previous dispersed fluorescence study by Miller and coworkers. Supported by NSF and AFOSR. URI: http://hdl.handle.net/1811/30996 Other Identifiers: 2006-RF-10