J/MNRAS/470/882ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017)

ExoMol Line List. XXI: Nitric Oxide (NO). Wong A., Yurchenko S.N., Bernath P., Mueller H.S.P., McConkey S., Tennyson J. <Mon. Not. R. Astron. Soc. 470, 882 (2017)> =2017MNRAS.470..882W (SIMBAD/NED BibCode)ADC_Keywords: Atomic physicsKeywords: planetary systems - astronomical data bases - physical data and processes -Abstract: Line lists for the ground electronic ground state for the parent isotopologue of nitric oxide and five other major isotopologues are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level ab inito intensities. The energy levels were obtained using a combination of two approaches, from an effective Hamiltonian and from solving the rovibronic Schroedinger 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 inito 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 inito potential energy, spin-orbit and dipole moment curves (PEC, SOC and DMC) are computed using high-level ab inito 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 inito DMC. Each line list covers a wavenumber range from 0-40000cm^{-1}with approximately 22,000 rovibronic states and 2.3-2.6 million transitions extending to J=184.5 and v=51. 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 databases. These line lists are also more accurate than those used in HITEMP. The full line lists are available from www.exomol.com.Description: The states files contain lists of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, total parity, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The lifetimes and Lande-g factors are also provided. The transition files t_*dat contain four columns: the reference number in the energy file of the upper state, that of the lower state, the Einstein A coefficient of the transition and the transition wavenumber. These entries are ordered by increasing frequency. The energy file and the transitions files are bzipped, and need to be extracted before use. The p_*.dat files contain the partition functions for the six isotopologues (0...5000K) tabulated in steps of 1K. The pf_param.dat contains unitless expansion parameters a_i of the partition functions extrapolated using the following form (Vidler & Tennyson, 2000, J. Chem. Phys., 113, 9766): log10(Q) = sum_i a_i [log10(T)]^i A sample programme to generate synthetic spectra from the ExoMol format line lists can be obtained at www.exomol.com.File Summary:

FileName Lrecl Records Explanations

ReadMe 80 . This file pf_param.dat 106 11 Expanstion parameters of the partition functions t_14n16o.dat 53 2281042 *Transition file (Einstein coefficients, 1/s) for N(14)O(16) t_14n17o.dat 53 2378578 *Transition file (Einstein coefficients, 1/s) for N(14)O(17) t_14n18o.dat 53 2471705 *Transition file (Einstein coefficients, 1/s) for N(14)O(18) t_15n16o.dat 53 2408920 *Transition file (Einstein coefficients, 1/s) for N(15)O(16) t_15n17o.dat 53 2516634 *Transition file (Einstein coefficients, 1/s) for N(15)O(17) t_15n18o.dat 53 2619513 *Transition file (Einstein coefficients, 1/s) for N(15)O(18) s_14n16o.dat 101 21688 Labelled rovibronic states for^{14}N^{16}O s_14n17o.dat 101 22292 Labelled rovibronic states for^{14}N^{17}O s_14n18o.dat 101 22848 Labelled rovibronic states for^{14}N^{18}O s_15n16o.dat 101 22466 Labelled rovibronic states for^{15}N^{16}O s_15n17o.dat 101 23106 Labelled rovibronic states for^{15}N^{17}O s_15n18o.dat 101 23698 Labelled rovibronic states for^{15}N^{18}O p_14n16o.dat 34 5000 Partition function of^{14}N^{16}O p_14n17o.dat 34 5000 Partition function of^{14}N^{17}O p_14n18o.dat 34 5000 Partition function of^{14}N^{18}O p_15n16o.dat 34 5000 Partition function of^{15}N^{16}O p_15n17o.dat 34 5000 Partition function of^{15}N^{17}O p_15n18o.dat 34 5000 Partition function of^{15}N^{18}O

Note on t_*: The transitions are sorted according with wavenumber.

See also: J/MNRAS/425/34 : ExoMol line lists for BeH, MgH and CaH (Yadin+, 2012) J/MNRAS/434/1469 : ExoMol line lists for SiO (Barton+, 2013) J/MNRAS/437/1828 : ExoMol line list for HCN and HNC (Barber+, 2014) J/MNRAS/440/1649 : ExoMol line lists for CH4 (Yurchenko+, 2014) J/MNRAS/442/1821 : ExoMol line list for KCl (Barton+, 2014) J/MNRAS/445/1383 : ExoMol line list for phosphorus nitride (PN) (Yorke+, 2014) J/MNRAS/446/2337 : ExoMol line lists for phosphine (PH_{3}) (Sousa-Silva+, 2015 J/MNRAS/448/1704 : ExoMol line lists for formaldehyde H_{2}CO (Al-Refaie+, 2015 J/MNRAS/449/3613 : ExoMol line lists for AlO (Patrascu+, 2015) J/MNRAS/451/634 : ExoMol line lists for NaH and NaD (Rivlin+, 2015) J/MNRAS/452/1702 : ExoMol line lists for HNO3 (Pavlyuchko+, 2015) J/MNRAS/454/1931 : ExoMol line lists for CS isotopologues (Paulose+, 2015) J/MNRAS/456/4524 : ExoMol line lists for CaO (Yurchenko+, 2016) J/MNRAS/459/3890 : ExoMol line lists for SO2 (Underwood+, 2016) J/MNRAS/461/1012 : ExoMol line lists for H216O2 (Al-Refaie+, 2016) J/MNRAS/462/4300 : ExoMol XVII: SO3 (Underwood+, 2016) J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016) J/MNRAS/466/1363 : ExoMol line list for H218O and H217O (Polyansky+, 2017) J/MNRAS/468/1717 : ExoMol molecular line lists for H3+ (Mizus+, 2017)Byte-by-byte Description of file: pf_param.dat

Bytes Format Units Label Explanations

1- 4 I4 --- i Expansion parameter number 7- 21 F15.10 --- aiN14O16 Expansion parameter value for^{14}N^{16}O 24- 38 F15.10 --- aiN14O17 Expansion parameter value for^{14}N^{17}O 41- 55 F15.10 --- aiN14O18 Expansion parameter value for^{14}N^{18}O 58- 72 F15.10 --- aiN15O16 Expansion parameter value for^{15}N^{16}O 75- 89 F15.10 --- aiN15O17 Expansion parameter value for^{15}N^{17}O 92-106 F15.10 --- aiN15O18 Expansion parameter value for^{15}N^{18}O

Byte-by-byte Description of file: t_*.dat

Bytes Format Units Label Explanations

1- 12 I12 --- i" Upper state ID 14- 25 I12 --- i' Lower state ID 27- 36 E10.4 s-1 A Einstein A-coefficient of the transition 41- 52 F12.6 cm-1 nu Transition wavenumber

Byte-by-byte Description of file: s_*.dat

Bytes Format Units Label Explanations

1- 12 I12 --- N State ID, non-negative integer index 14- 25 F12.6 cm-1 E State energy term value in cm^{-1}27- 32 I6 --- g Total state degeneracy 34- 40 F7.1 --- J [0/184.5] J-quantum number, the total angular momentum excluding nuclear spin 42- 53 E12.4 s-1 tau ?=- Life time 56- 64 F9.6 --- Landeg Lande g-factor 66 A1 --- Par [±] Total parity 68 A1 --- e/f Rotationless-parity 71- 74 A4 --- State Notation of the electronic state 76- 80 I5 --- v State vibrational quantum number 82- 85 I4 --- Lambda Projection of electronic angular momentum 87- 91 F5.1 --- Sigma Projection of the electronic spin 93- 97 F5.1 --- Omega Projection of the total angular momentum 101 A1 --- e/c Empirical (e) or calculated (c)

Byte-by-byte Description of file: p_*.dat

Bytes Format Units Label Explanations

1- 13 F13.3 K T Temperature 15- 34 E20.8 --- Q Partition function

Acknowledgements: J. Tennyson, j.tennyson(at)ucl.ac.uk S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk(End)Patricia Vannier [CDS] 19-May-2017

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