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J/MNRAS/479/3002         ExoMol line lists. CH3Cl                 (Owens+, 2018)

ExoMol line lists. XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K Owens A., Yachmenev A., Thiel W., Fateev A., Tennyson J., Yurchenko S.N. <Mon. Not. R. Astron. Soc. 479, 3002 (2018)> =2018MNRAS.479.3002O (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics Keywords: molecular data, opacity - planets and satellites: atmospheres - stars: atmospheres - ISM: molecules Abstract: Comprehensive rotation-vibration line lists in the form of temperature-dependent super-lines are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T=1200K and consider transitions with rotational excitation up to J=85 the wavenumber range 0-6400cm-1 (wavelengths λ>1.56um). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J=5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are also available from the ExoMol database. Description: The temperature dependent super-lines (cm/molecule) are given in sl35_XXX.dat (sl37_XXX.dat), 12 files each for the temperatures T = XXX (100, 200, 300, ..., 1200 K). The super-lines are represented by two grids: - nu<10cm-1: a uniform grid of 0.0001cm-1 - n ≥10cm-1: a non-uniform grid of R=1000000. The states35.dat (states37.dat) files contain lists of ro-vibrational states. Each state is labelled with: nine local mode vibrational quantum numbers and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma. Each ro-vibrational 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 (available from exomo.com). The total degeneracy is also given to facilitate the intensity calculations. The states files are bzipped, and need to be extracted before use. Experimental cross sections of CH3Cl are given on wavenumber grid 550-6500cm-1 with the resolution of 0.5cm-1 for T=25C, 300C, 400C, 500C at natural abundance using the log10-convention. To convert to the units of log-e (HITRAN) multiply by 2.30259. The cross sections were recorded for the following conditions: ---------------------------------------------------------------------- T, C concentration P, bar ---------------------------------------------------------------------- 25C 1.35% ∼1 300C 6.67% 1.0094 400C 2.93% 1.0123 500C 6.67% 1.0312 ---------------------------------------------------------------------- File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file states35.dat 114 12395395 Labelled ro-vibrational states for 12CH335Cl (CH3Cl-35) states37.dat 114 12391531 Labelled ro-vibrational states for 12CH337Cl (CH3Cl-37) cs_exp.dat 64 49367 Experimental cross sections (cm2/molecule) of CH3Cl for T=25C, 300C, 400C, 500C, log10-convention at natural abundance, grid of 0.5cm-1 sl/* 34 40 *Individual T-dependent super-lines for 12CH335Cl and 12CH337Cl (CH3Cl-35 and CH3Cl-37)
Note on sl/*: 20 files for CH3Cl-35, and 20 files for CH3Cl-37, for T = 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 1600, 1700, 1800 and 1900K.
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 (PH3) (Sousa-Silva+, 2015) J/MNRAS/448/1704 : ExoMol line lists for formaldehyde H2CO (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) J/MNRAS/470/882 : ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017) J/MNRAS/471/5025 : ExoMol line lists for 28SiH4 (Owens+, 2017) J/MNRAS/473/5324 : ExoMol line lists. XXIV. SiH (Yurchenko+, 2018) Byte-by-byte Description of file: states35.dat states37.dat
Bytes Format Units Label Explanations
1- 12 I12 --- i State ID, non-negative integer index, starting at 1 14- 25 F12.6 cm-1 E State energy term value in cm-1 27- 32 I6 --- g Total state degeneracy 34- 40 I7 --- J [0/85] J-quantum number J$ is the total angular momentum excluding nuclear spin 41- 45 I5 --- G [1/3] Total symmetry in C3v(M), Gamma=A1,A2,E 46- 51 I6 --- n1 [0/12] TROVE QN C-Cl local model stretch 52- 55 I4 --- n2 [0/6] TROVE QN C-H local model stretch 56- 59 I4 --- n3 [0/6] TROVE QN C-H local model stretch 60- 63 I4 --- n4 [0/6] TROVE QN C-H local model stretch 64- 67 I4 --- n5 [0/12] TROVE QN ClCH local mode bend 68- 71 I4 --- n6 [0/12] TROVE QN ClCH local mode bend 72- 75 I4 --- n7 [0/12] TROVE QN ClCH local mode bend 76- 79 I4 --- n8 [0/12] TROVE QN HCH local mode bend 80- 83 I4 --- n9 [0/12] TROVE QN HCH local mode bend 84- 88 I5 --- Gv [1/3] Vib component symmetry in C3v(M) 93- 95 I3 --- J1 [0/85] J is the total angular momentum excluding nuclear spin 97- 99 I3 --- K [0/85] Projection of J on axis of molec. symmetry 102-103 I2 --- Pr [0/1] Rotational parity tau(rot) 106-107 I2 --- Gr [1/3] C3v(M) rot. symmetry Gamma(v) (local mode) 111-114 F4.2 --- C2 [0/1] Largest coefficient
Byte-by-byte Description of file: cs_exp.dat
Bytes Format Units Label Explanations
1- 12 F12.5 cm-1 nu Wavenumber 15- 25 E11.4 cm+2/mol CS25 Cross sections for T= 25C 28- 38 E11.4 cm+2/mol CS300 Cross sections for T=300C 41- 51 E11.4 cm+2/mol CS400 Cross sections for T=400C 54- 64 E11.4 cm+2/mol CS500 Cross sections for T=500C
Byte-by-byte Description of file: sl/*
Bytes Format Units Label Explanations
1- 17 E17.10 cm-1 nu Wavenumber 21- 34 E14.10 cm/mol I Super-lines
Acknowledgements: Sergey Yurchenko, s.yurchenko(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 28-Jun-2018
The document above follows the rules of the Standard Description for Astronomical Catalogues.From this documentation it is possible to generate f77 program to load files into arrays or line by line

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