Bound state calculations of the van der waals nh3−ne complex and first microwave detection of the missing (para)-nh3−ne nuclear spin isomer

Surin, Leonid

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https://hdl.handle.net/2142/107459 Copy

Description

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

Issue Date

2020-06-24

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107459

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Copyright 2020 is held by the Author(s)

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