VI/130 High accuracy computed H2D+ line list - ST1 (Sochi+, 2010)
A computed line list for the H2D+ molecular ion.
Sochi T., Tennyson J.
<Mon. Not. R. Astron. Soc., 405, 2345-2350 (2010)>
=2010MNRAS.405.2345S 2010MNRAS.405.2345S
ADC_Keywords: Atomic physics
Keywords: molecular spectra - discrete variable representation - H2D+ -
infrared - rotation-vibration transitions - line list -
partition function - cooling function
Abstract:
A comprehensive, calculated line list of frequencies and transition
probabilities for the singly deuterated isotopologue of H3+,
H2D+, is presented. The line list, called ST1, contains over 22
million rotational-vibrational transitions occurring between more than
33 thousand energy levels; it covers frequencies up to 18500cm-1. All
energy levels with rotational quantum number, J, up to 20 are
considered, making the line list useful for temperatures up to at
least 3000K. About 15% of these levels are fully identified with six
rotational and vibrational quantum numbers. The list is calculated
using a previously proposed, high accuracy, ab initio model and
consistency checks are carried out to test and validate the results.
These checks confirm the accuracy of the list. A temperature-dependent
partition function, valid over a more extended temperature range than
those previously published, and cooling function are presented.
Description:
The data are in two parts. The first part is the levels file (i.e.
level.dat) which contains a list of 33330 energy levels, ordered by J
and symmetry block. 5000 of these levels are fully designated with 3
rotational (J,Ka,Kc) and 3 vibrational (v1,v2,v3) quantum numbers,
while 341 levels are identified with rotational quantum numbers only.
The second part of the list is the transitions file (i.e. trans.dat
file) which contains 22164810 entries. Each transition refer to upper
and lower energy levels in the levels file and provides the Einstein A
coefficient for the transition.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
level.dat 51 33330 Energy levels
trans.dat 24 22164810 Transitions
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See also:
VI/119 : High accuracy computed water line list - BT2 (Barber+, 2006)
Byte-by-byte Description of file: level.dat
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Bytes Format Units Label Explanations
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2- 6 I5 --- Level [1,33330] Index of the level
8- 9 I2 --- J [0,20] Total angular momentum quantum number
11 I1 --- Sym [1,4] Symmetry block number (1)
14- 16 I3 --- Block Reference in the block
20- 30 F11.5 cm-1 E [0,18500] Energy of the level
33- 34 I2 --- v1 [-2,2] v1 symmetric stretch quantum number
37- 38 I2 --- v2 [-2,3] v2 bend quantum number
41- 42 I2 --- v3 [-2,2] v3 asymmetric stretch quantum number
44- 45 I2 --- --- J (repeat of bytes 8-9)
47- 48 I2 --- Ka [-2,16] Ka rotational quantum number
50- 51 I2 --- Kc [-2,20] Kc rotational quantum number
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Note (1): Table of symmetry block indices:
----------------------------------------------------------
J parity (even/odd) e e e e o o o o
vibrational basis symmetry (q) e e o o e e o o
rotational parity (p) e o e o e o e o
ortho/para state (O/P) P O O P O P P O
----------------------------------------------------------
Symmetry Block number (code) 1 3 4 2 3 1 2 4
----------------------------------------------------------
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Byte-by-byte Description of file: trans.dat
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Bytes Format Units Label Explanations
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3- 7 I5 --- Lev1 [2,33330] Index of first level in levels file
10- 14 I5 --- Lev2 [1,33330] Index of second level in levels file
16- 24 E9.3 s-1 A Einstein A coefficient
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Acknowledgements:
Taha Sochi: t.sochi(at)ucl.ac.uk
Jonathan Tennyson: j.tennyson(at)ucl.ac.uk
(End) Taha Sochi [University College London], Patricia Vannier [CDS] 08-Feb-2010