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 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/* . 7 *Individual transition files (updated 04/2016)
files/* . 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