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J/MNRAS/463/771    ExoMol XVIII. VO high-temperature spectrum (McKemmish+, 2016)

ExoMol line lists. XVIII. The high-temperature spectrum of VO. McKemmish L.K., Yurchenko S.N., Tennyson J. <Mon. Not. R. Astron. Soc. 463, 771 (2016)> =2016MNRAS.463..771M (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics Keywords: molecular data - opacity - astronomical data bases: miscellaneous - planets and satellites: atmospheres - brown dwarfs - stars: low-mass Abstract: An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial ab initio electronic structure calculations and then tuned using available experimental data. Dipole moment curves, used to obtain transition intensities, are computed using high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or minimal-state complete active space for dipole moments). This line list contains over 277 million transitions between almost 640000 energy levels. It covers the wavelengths longer than 0.29um and includes all transitions from energy levels within the lowest nine electronic states which have energies less than 20000cm-1 to upper states within the lowest 13 electronic states which have energies below 50000cm-1. The line lists give significantly increased absorption at infrared wavelengths compared to currently available VO line lists. Description: The files comprising this line list are in the standard ExoMol format, and are labelled XXV-YYO_VOMYT.states and .trans, where XX and YY are the mass numbers of the vanadium and oxygen isotopes respectively. The isotopologues covered including their nuclear spin degeneracy factors g_ns are: (51V)(16O) g_ns=8. The partition function from 1 to 8000K in 1K intervals are also provided in files named 51V-16O_VOMYT.pf and consist of two columns (T/K followed by Q). The data for each isotopologue are in two parts. The first, 51V-16OVOMYT.states contains a list of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, total (±) and e/f parities, 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 transition files 51V-16OVOMYT*.trans 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; the transition wavenumber. File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file states.dat 125 638958 Labelled rovibrational states (51V-16OVOMYT.states) (updated 04/2016) trans/* 56 7 *Individual transition files (updated 04/2016) files/* 0 4 Other files (updated 04/2016)
Note on trans/*: 7 Transition files divided into 5000cm-1 frequency pieces. The transitions are sorted according with wavenumber. File named 51V-16OVOMYTxxxxx-yyyyy.trans where xxxxx is the lower wavenumber bound and yyyyy is the upper wavenumber bound.
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 lists for HCN and HNC (Barber+, 2014) J/MNRAS/440/1649 : ExoMol line lists for CH4 (Yurchenko+, 2014) J/MNRAS/442/1821 : ExoMol line lists for KCl (Barton+, 2014) J/MNRAS/445/1383 : ExoMol line lists 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/456/4524 : ExoMol line lists for CaO (Yurchenko+, 2016) J/MNRAS/461/1012 : ExoMol line lists for H216O2 (Al-Refaie+, 2016) Description of file: files/* -------------------------------------------------------------------------------- 51V-16OVOMYT.pf : Partition Function for V(51)O(16) 51V-16OVOMYTDUO.inp : Input file for creating line list using Duo program; contains the VOMYT spectroscopic model 51V-16OVOMYT.fit : Data used for fitting the VO spectroscopic model 51V-16OVOMYToriginal.states : Original labelled rovibrational states Byte-by-byte Description of file: states.dat
Bytes Format Units Label Explanations
7- 12 I6 --- N State ID, non-negative integer index 14- 25 F12.6 cm-1 E State energy term value in cm-1 29- 32 I4 --- g Total state degeneracy 36- 40 F5.1 --- J J-quantum number J$ is the total angular momentum excluding nuclear spin 46- 55 E10.6 s L ? Lifetime in seconds 56 A1 --- n_L [I] I for infinity 59 A1 --- Par [±] Total parity 61 A1 --- e/f [e/f] Rotationless-parity 63- 72 A10 --- State Notation of the electronic state 74- 76 I3 --- v State vibrational quantum number 78- 79 I2 --- Lambda [-4/4] Projection of electronic angular momentum 84- 87 F4.1 --- Sigma [-1.5/1.5] Projection of the electronic spin 92- 95 F4.1 --- Omega [-4.5/4.5] Projection of the total angular momentum 99-110 F12.6 cm-1 Eorig ? Original Duo-output for state energy (implicitly, this means the E for this state is from experiment) 114-125 F12.6 cm-1 Eorig2 ? Second original Duo-output for state energy
Byte-by-byte Description of file: trans/*
Bytes Format Units Label Explanations
1- 12 I12 --- N' Upper state ID 14- 24 I11 --- N" Lower state ID 27- 36 E10.5 s-1 A Einstein A-coefficient of the transition 38- 56 F19.6 cm-1 nu Transition wavenumber
Acknowledgements: Laura K. McKemmish, laura.mckemmish(at)gmail.com Jonathan Tennyson, j.tennyson(at)ucl.ac.uk Sergey Yurchenko, s.yurchenko(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 25-Jul-2016
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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