Universität zu Köln

Wong, Andy, Yurchenko, Sergei N., Bernath, Peter, Mueller, Holger S. P., McConkey, Stephanie and Tennyson, Jonathan ORCID: 0000-0002-4994-5238 (2017). ExoMol line list - XXI. Nitric Oxide (NO). Mon. Not. Roy. Astron. Soc., 470 (1). S. 882 - 898. OXFORD: OXFORD UNIV PRESS. ISSN 1365-2966

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Abstract

Line lists for the X (2 Pi) electronic ground state for the parent isotopologue of nitric oxide ((NO)-N-14-O-16) and five other major isotopologues ((NO)-N-14-O-17, (NO)-N-14-O-18, (NO)-N-15-O-16, (NO)-N-15-O-17 and (NO)-N-15-O-18) 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 Schrodinger 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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Wong, Andy UNSPECIFIED UNSPECIFIED UNSPECIFIED Yurchenko, Sergei N. UNSPECIFIED UNSPECIFIED UNSPECIFIED Bernath, Peter UNSPECIFIED UNSPECIFIED UNSPECIFIED Mueller, Holger S. P. UNSPECIFIED UNSPECIFIED UNSPECIFIED McConkey, Stephanie UNSPECIFIED UNSPECIFIED UNSPECIFIED Tennyson, Jonathan UNSPECIFIED orcid.org/0000-0002-4994-5238 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-224222
DOI:	10.1093/mnras/stx1211
Journal or Publication Title:	Mon. Not. Roy. Astron. Soc.
Volume:	470
Number:	1
Page Range:	S. 882 - 898
Date:	2017
Publisher:	OXFORD UNIV PRESS
Place of Publication:	OXFORD
ISSN:	1365-2966
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HETERODYNE FREQUENCY MEASUREMENTS; INFRARED-EMISSION SPECTRUM; LASER MAGNETIC-RESONANCE; CONSISTENT BASIS-SETS; GROUND-STATE; MOLECULAR-CONSTANTS; DIATOMIC-MOLECULES; ROTATIONAL SPECTRA; LAMBDA-SPLITTINGS; DIPOLE-MOMENT Multiple languages Astronomy & Astrophysics Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22422