HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

Coles, Phillip

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https://hdl.handle.net/2142/96810 Copy

Description

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.

Issue Date

6/20/2017

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/96810

DOI

10.15278/isms.2017.TJ06

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