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Title:THE ROTATIONAL SPECTRUM AND POTENTIAL ENERGY SURFACE OF AR-SIO: A THEORETICAL INVESTIGATION
Author(s):Dawes, Richard
Contributor(s):McCarthy, Michael C.
Subject(s):Comparing theory and experiment
Abstract:\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.55]{SiO_ISMS_caption.eps} \end{wrapfigure} The rotational spectra of five isotopic species of the Ar–SiO complex have been observed at high-spectral resolution, employing various techniques to obtain spectra between 8 and 35 GHz. Progressions of rotational transitions were recorded for a range of quanta in the Si-O stretch which correspond to resonance states of the complex since the vibrational frequency of the diatomic exceeds the binding energy of the complex. A complementary theoretical study was performed in which variational rovibrational calculations were performed using a series of potential energy surfaces (PESs) representing the SiO + Ar interaction and describing a range of vibrational quanta in the SiO(v=0,1…7) fragment. As seen in the Figure, the global minimum (V = -152.2 cm$^{-1}$) is nearly T-shaped, but a barrier of only 7.2 cm$^{-1}$ leads to a second minimum in a long channel along the angular coordinate. The relative energy of the T-shaped minimum and the channel toward linearity, varies with the number of quanta in SiO (progressively favoring the more linear structure), and for SiO(v=7), the T-shaped structure is no longer the global minimum. To compute the rovibrational levels and wavefunctions, the RV3 three-atom variational code of Wang and Carrington was used.
Issue Date:06/22/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100573
DOI:10.15278/isms.2018.FC02
Other Identifier(s):FC02
Date Available in IDEALS:2018-08-17
2018-12-12


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