Details

Autor(en) / Beteiligte

• Wong, Andy
• Yurchenko, Sergei N.
• Bernath, Peter
• Müller, Holger S. P.
• McConkey, Stephanie
• Tennyson, Jonathan

Titel

ExoMol line list – XXI. Nitric Oxide (NO)

Ist Teil von

• Monthly notices of the Royal Astronomical Society, 2017-09, Vol.470 (1), p.882-897

Ort / Verlag

Oxford University Press

Erscheinungsjahr

2017

Quelle

Elektronische Zeitschriftenbibliothek

Beschreibungen/Notizen

• Abstract Line lists for the X 2Π 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.