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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: 2018-08-172018-12-12
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