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Title:HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3
Author(s):Coles, Phillip
Contributor(s):Tennyson, Jonathan; Zobov, Nikolay Fedorovich; Ovsyannikov, Roman I.; Kyuberis, Aleksandra; Polyansky, Oleg; Yurchenko, Sergei N.
Subject(s):Linelists
Abstract:We present a new spectroscopic potential energy surface (PES) for $^{14}$NH$_3$, produced by refining a high accuracy textit{ab initio} PESfootnote{Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, textit{J. Mol. Spec.}, 327 (2016) 21-30} to experimental energy levels taken predominantly from MARVELfootnote{Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, textit{J. Quant. Spectrosc. Rad. Trans.}, 161 (2015) 117-130}. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm$^{-1}$ and 0.059 under 7200 cm$^{-1}$. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm$^{-1}$ region and previously unassigned lines in HITRAN in the 6000-7000 cm$^{-1}$ region.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96810
DOI:10.15278/isms.2017.TJ06
Date Available in IDEALS:2017-07-27


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