dc.creator Sunahori, Fumie X. en_US dc.creator Clouthier, Dennis J. en_US dc.creator Carter, Stuart en_US dc.date.accessioned 2008-01-12T13:52:19Z dc.date.available 2008-01-12T13:52:19Z dc.date.issued 2007 en_US dc.identifier 2007-MF-04 en_US dc.identifier.uri http://hdl.handle.net/1811/31389 dc.description Author Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055; Department of Chemistry, University of Reading, Reading RG6 2AD, U.K. en_US dc.description.abstract Subsequent to our spectroscopic detection of the HBX (X = F, Cl, Br) free radicals,} \underline {\textbf{127}} (10814), 2005.} we have studied the electronic spectrum of the jet-cooled HBF free radical in detail. The $\tilde{A} ^2{A}^{\prime} - \tilde{X} ^2{A}^{\prime \prime}$ band system in the 600 - 700 nm region is assigned as the transition between two Renner-Teller components of a $^2\Pi$ state in which the radical is bent in the ground state and linear in the excited state. High resolution studies of HBF and DBF have allowed us to resolve the spin and asymmetry splittings in the spectra and combination differences have been used to obtain the ground state molecular structure. As an aid to understanding the complex vibrational structure in the spectrum, ground and excited state potential energy surfaces (PESs) have been calculated using high-level ${ab}$ ${initio}$ methods. The vibronic energy levels were obtained from the PESs by variational methods and were used to assign the vibrational quantum numbers of the observed bands of H(D)$^{11}$BF and H(D)$^{10}$BF. Single vibronic level emission spectra have also been recorded to establish the ground state vibrational frequencies. en_US dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title SPECTROSCOPIC AND AB INITIO STUDIES OF THE HBF FREE RADICAL en_US dc.type article en_US
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