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 Title: Theoretical Investigation Of The Uv-vis Photodissociation Dynamics Of Arn(brcn−) Author(s): Opoku-Agyeman, Bernice Contributor(s): McCoy, Anne B; Lineberger, Carl; Case, Amanda; Lehman, Julia H Subject(s): Mini-symposium: Spectroscopy in Kinetics and Dynamics Abstract: We present the results of quantum dynamics studies of photodissociation of BrCN$^{-}$ following electronic excitation to states that dissociate to Br$^{-}$ + CN and Br* + CN$^{-}$. The electronic structure of BrCN$^{-}$ was evaluated with MRCI-SO/aug-cc-pVTZ at a fixed CN distance of 1.18 $\AA$. The calculations were used to evaluate the two-dimensional potential surfaces for the ground and excited states as functions of the Br-CN(center of mass) distances, R, and angles, $\theta$, between CN and R. A diabatic model developed for the two relevant excited states shows a dramatic change in the electronic character of the states near the BrCN$^{-}$ geometry when $\theta\le\pi$/2. The quantum dynamics studies on the bare BrCN$^{-}$ were carried out by exciting wave packets of six vibrational states of BrCN$^{-}$ that are thermally populated at 150K onto each of the two excited states. Upon excitations of the wave packets onto the state accessible in the visible region, 51$\%$ Br$^{-}$ and 49$\%$ CN$^{-}$ photoproducts were calculated. Similar calculations in the UV region yielded 56$\%$ Br$^{-}$ and 44$\%$ CN$^{-}$ photoproducts. Experimentally, when BrCN$^{-}$ is excited in the visible region, 60$\%$ Br$^{-}$ and 40$\%$ CN$^{-}$ photoproducts are obtained while 80$\%$ Br$^{-}$ and 20$\%$ CN$^{-}$ yields were obtained in the UV region. Further dynamics studies of BrCN$^{-}$ solvated in argon will be carried out with varying Ar$_{n}$(BrCN$^{-}$) cluster sizes. Issue Date: 2014-06-18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Opoku-Agyeman, B.; McCoy, A.B.; Lineberger, C.; Case, A.; Lehman, J.H. THEORETICAL INVESTIGATION OF THE UV-VIS PHOTODISSOCIATION DYNAMICS OF Arn(BRCN−). Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WH14 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/50816 DOI: 10.15278/isms.2014.WH14 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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