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Title:Experimental And Theoretical Studies Of The Pure Rotational Spectra Of Lead Halides: Pbf And Pbcl
Author(s):Norman, Spencer
Contributor(s):Dewberry, Chris; Long, B.E.; Cooke, S.A.; Grubbs, G.S., II; Dawes, Richard
Subject(s):Comparing theory and experiment
Abstract:The pure rotational spectrum of lead monochloride, PbCl, has been measured and analyzed using chirped pulse and cavity Fourier transform microwave (CP-FTMW and FTMW) spectrometers equipped with an ablation source. Refined parameters of an effective Hamiltonian including fine and hyperfine interactions similar to those previously reported by Fink et al. [1] were determined. Dynamically-weighted, explicitly-correlated MRCI-F12 calculations [2] were performed for both PbF and the valence isoelectronic PbCl to predict potential energy curves (PEC). Spin-orbit coupling was included in the calculations, which is known to split the X$_{1}$$^{2}$$\Pi$$_{1/2}$ and X$_{2}$$^{2}$$\Pi$$_{3/2}$ components of the ground electronic state by roughly 8280 \wn in both lead halide systems. Calculated rotational levels were obtained using the PECs and compared with experiment including previously published results for PbF [3]. References: 1- K. Ziebarth, K. D. Setzer, O. Shestakov,1 and E. H. Fink, J. Mol. Spec. 191, 108 (1998). 2- B. J. Barker et al. J. Chem. Phys. 137, 214313 (2012). 3- R. J. Mawhorter et al. Phys. Rev. A 84, 022508 (2011).
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Norman, S.; Dewberry, C.; Long, B.E.; Cooke, S.A.; Grubbs II, G.S.; Dawes, R. EXPERIMENTAL AND THEORETICAL STUDIES OF THE PURE ROTATIONAL SPECTRA OF LEAD HALIDES: PbF AND PbCl. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WI14
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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