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Title:BOUND STATE CALCULATIONS OF THE VAN DER WAALS NH3−Ne COMPLEX AND FIRST MICROWAVE DETECTION OF THE MISSING (para)-NH3−Ne NUCLEAR SPIN ISOMER
Author(s):Surin, Leonid
Contributor(s):van der Avoird, Ad ; Loreau, Jerome ; Schnell, Melanie ; Perez, Cristobal ; Tarabukin, Ivan
Subject(s):Clusters/Complexes
Abstract:The microwave spectrum of the NH$_{3}$$-$Ne van der Waals complex has been observed in a supersonic molecular jet expansion via broadband (2-8 GHz) chirped-pulse Fourier-transform microwave spectroscopy. Together with the well-known lines related to the ($ortho$)-NH$_{3}$$-$Ne spectrum\footnote{J. van Wijngaarden and W. Jäger, $J. Chem. Phys.$ \textbf{115}, 6504 (2001).}, new transitions were detected and attributed to the missing ($para$)-NH$_{3}$$-$Ne nuclear spin isomer. The assignments were guided by the rovibrational bound state ($J$ = 0 ... 10) calculations based on the recent $ab$ $initio$ NH$_{3}$$-$Ne intermolecular potential surface\footnote{J. Loreau and A. van der Avoird, $J. Chem. Phys.$ \textbf{143}, 184303 (2015).}. The hyperfine structure arising from quadrupole ${^1}$${^4}$N nucleus of NH$_{3}$$-$Ne was resolved, and the quadrupole coupling constant associated with the ($para$)-NH$_{3}$ subunit was precisely determined. This constant provided the dynamical information about the angular orientation of ammonia indicating that the average angle between the $C$$_{3}$ axis of NH$_{3}$ and intermolecular axis is about 68$^{\circ}$. Similar results for the deuterated isotopologue, ND$_{3}$$-$Ne, were also obtained thus confirming and extending the analysis for the parent NH$_{3}$$-$Ne complex.
Issue Date:24-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107459
Date Available in IDEALS:2020-06-26


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