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Title:ATTEMPTS TO SOLVE O2-CONTAINING VAN DER WAALS INTERACTIONS USING SPFIT AND SPCAT WITH MICROWAVE MEASUREMENT PRECISION: PROBLEMS, PITFALLS, AND SUCCESSES.
Author(s):Grubbs II, G. S.
Contributor(s):Duerden, Amanda Jo; Moon, Nicole; Marshall, Frank E.
Subject(s):Mini-symposium: New Ways of Understanding Molecular Spectra
Abstract:Although there is a vast amount of van der Waals complexes containing small molecular species, there have only been a small number of studies containing an O$_2$ binding partner. Within this grouping, only five are known to have been attempted using high-resolution microwave techniques with only two- O$_2$-HF\footnote{S. Wu, G. Sedo, E. M. Grumstrup, K. R. Leopold, \textit{J. Chem. Phys.}, \textbf{127} (2011) 204315-1-204315-11.} and O$_2$-H$_2$O\footnote{Y. Kasai, E. Dupuy, R. Saito, K. Hashimoto, A. Sabu, S. Kondo, Y. Sumiyoshi, Y. Endo. \textit{Atmos. Chem. Phys.}, \textbf{11} (2011) 8607–8612.}- appearing in the literature. This void is presumably due to the $^3$$\Sigma$ ground state of O$_2$ and how this coupling complicates spectral assignment. However, these sorts of couplings determined from high-resolution analysis add rich and important information useful in complex structure determination. Until now, the only analyses of such complexes have been done utilizing Hund’s case \textit{a} asymmetric models\footnote{W. M. Fawzy, \textit{J. Mol. Spec.}, \textbf{191} (1998) 68-80.}$^,$\footnote{H.-B. Qian, S. J. Low, D. Seccombe, B. Howard, \textit{J. Chem. Phys.}, \textbf{107} (1997) 7651-7657.} or Hund’s case \textit{b} linear Hamiltonians. However, further study either resulted in inaccurate predictions of close transitions (O$_2$-H$_2$O) or difficult adjustments to similar systems due to extra complexity (O$_2$-HCl from O$_2$-HF). This made a more standardized approach, such as using the ubiquitous program suite of SPFIT/SPCAT by Pickett\footnote{H. M. Pickett, \textit{J. Mol. Spec.}, \textbf{148} (1991) 371-377.} seem like a more flexible solution. However, SPFIT/SPCAT uses a Hund’s case \textit{b} approach which needed to be sorted out and the problems and pitfalls of these analyses will be discussed. This talk will include how to be predictive using O$_2$-H$_2$O and O$_2$-HF as examples as well as discuss work currently being pursued on the molecules O$_2$-HCl and O$_2$-OCS to extend the analyses. Structural parameters from these newly determined parameters and their interpretations will also be discussed.
Issue Date:06/19/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100710
DOI:10.15278/isms.2018.TH03
Other Identifier(s):TH03
Date Available in IDEALS:2018-08-17
2018-12-12


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