ExoMol Line List – XXI. Nitric Oxide (NO)

Authors

Andy Wong, Old Dominion University
Sergei N. Yurchenko
Peter Bernath, Old Dominion UniversityFollow
Holger S.P. Müller
Stephanie McConkey
Jonathan Tennyson

Document Type

Article

Publication Date

2017

DOI

10.1093/mnras/stx1211

Publication Title

Monthly Notices of the Royal Astronomical Society

Volume

470

Issue

1

Pages

882-897

Abstract

Line lists for the X ²Pi electronic ground state for the parent isotopologue of nitric oxide (¹⁴N¹⁶O) and five other major isotopologues (¹⁴N¹⁷O, ¹⁴N¹⁸O, ¹⁵N¹⁶O, ¹⁵N¹⁷O and ¹⁵N¹⁸O) are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level ab initio intensities. The energy levels were obtained using a combination of two approaches, from an effective Hamiltonian and from solving the rovibronic Schrödinger equation variationally. The effective Hamiltonian model was obtained through a fit to the experimental line positions of NO available in the literature for all six isotopologues using the programs spfit and spcat. The variational model was built through a least squares fit of the ab initio potential and spin-orbit curves to the experimentally derived energies and experimental line positions of the main isotopologue only using the duo program. The ab initio potential energy, spin-orbit and dipole moment curves (PEC, SOC and DMC) are computed using high-level ab initio methods and the marvel method is used to obtain energies of NO from experimental transition frequencies. The line lists are constructed for each isotopologue based on the use of the most accurate energy levels and the ab initio DMC. Each line list covers a wavenumber range from 0 to 40 000 cm^-1 with approximately 22 000 rovibronic states and 2.3-2.6 million transitions extending to J_max = 184.5 and v_max = 51. Partition functions are also calculated up to a temperature of 5000 K. The calculated absorption line intensities at 296 K using these line lists show excellent agreement with those included in the HITRAN and HITEMP data bases. The computed NO line lists are the most comprehensive to date, covering a wider wavenumber and temperature range compared to both the HITRAN and HITEMP data bases. These line lists are also more accurate than those used in HITEMP. The full line lists are available from the CDS http://cdsarc.u-strasbg.fr and ExoMol www.exomol.com data bases; data will also be available from CDMS http://www.cdms.de.

Comments

This article has been accepted for publication in Monthly Notices of the Royal Astronomical Society ©: 2017 The Authors. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved.

Publisher's copy at: https://academic.oup.com/mnras/issue/470/1

Original Publication Citation

Wong, A., Yurchenko, S. N., Bernath, P., Müller, H. S. P., McConkey, S., & Tennyson, J. (2017). ExoMol line list – XXI. Nitric Oxide (NO). Monthly Notices of the Royal Astronomical Society, 470(1), 882-897. doi:10.1093/mnras/stx1211

ORCID

0000-0002-1255-396X (Bernath)

Repository Citation

Wong, Andy; Yurchenko, Sergei N.; Bernath, Peter; Müller, Holger S.P.; McConkey, Stephanie; and Tennyson, Jonathan, "ExoMol Line List – XXI. Nitric Oxide (NO)" (2017). Chemistry & Biochemistry Faculty Publications. 87.
https://digitalcommons.odu.edu/chemistry_fac_pubs/87