Experimental And Theoretical Studies Of The Pure Rotational Spectra Of Lead Halides: Pbf And Pbcl

Norman, Spencer

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https://hdl.handle.net/2142/50953 Copy

Description

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

Issue Date

2014-06-18

Keyword(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).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50953

DOI

https://doi.org/10.15278/isms.2014.WI14

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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