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Title:PURE MW DATA FOR  v=0−6  OF PbI GIVE VIBRATIONAL SPACINGS AND A FULL ANALYTIC POTENTIAL ENERGY FUNCTION
Author(s):Yoo, Ji Ho (Chris)
Contributor(s):Le Roy, Robert J.; Walker, Nick; Evans, Corey
Subject(s):Mini-symposium: High-Precision Spectroscopy
Abstract:At last year's ISMS meeting, Zaleski {it et al.} reported new broadband MW spectroscopy measurements of pure rotational transitions in the $v=0-6$ levels of the $^2Pi_{1/2}$ ground electronic state of PbI.footnote{,D.P. Zaleski, H. K\"ockert, S.L. Stephens, N. Walker, L.-M. Dickens, and C. Evans, paper RE08 at the 69$^{rm th}$ International Symposium on Molecular Spectroscopy, University of Illinois (2014).}~ The analysis presented at that time was a conventional $v$-level by $v$-level `band-constant' analysis performed using the PGopher program.footnote{,{bf PGopher} - {it a Program for Simulating Rotational Structure}, C. M. Western, University of Bristol, http://pgopher.chm.bris.ac.uk} That level-by-level PGopher analysis yielded values of $B_v$, $D_v$ and five spin-splitting parameters for each vibrational level of each isotopologue. Ignoring the spin-splitting information, the $B_v$ and $D_v$ values were used to generate a set of synthetic pure $R(0)$ transitions for each level that were taken to represent the ``mechanical'' information about the molecule contained in these spectra. A standard direct-potential-fit (DPF) analysisfootnote{,{bf DPotFit 2.0}: {em A Computer Program for fitting Diatomic Molecule Spectra to Potential Energy Functions}, R.J. Le Roy, J. Seto and Y. Huang, University of Waterloo Chemical Physics Research Report CP-667 (2013); see http://leroy.uwaterloo.ca/programs/.} was then used to fit these data to an ``Expanded Morse Oscillator'' (EMO) potential function form. The well-depth parameter $mathcal{D}_e$ was fixed at the literature value, while values of the equilibrium distance $r_e$ and three EMO exponent-coefficient expansion `potential shape' parameters are determined from the fits. The best fits to the data yield potentials whose fundamental vibrational spacings are in excellent agreement with experimentfootnote{,K. Ziebarth, R. Breidohr, O. Shestakov and E.H. Fink, {it Chem. Phys. Lett.} {bf 190}, 271 (1992).} together with reliable predictions for the first five overtone energies.
Issue Date:22-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79180
Date Available in IDEALS:2016-01-05


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