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Commit e394fe1a authored by mendrok's avatar mendrok
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* ARTS-XML-DATA-2-1-19 

	* spectroscopy/perrin/[O3,HCl,HO2].xml:
	Updated. Quantum number info added and bug fixes.

	* spectroscopy/perrin/ARTSCAT-4_Col29_Conventions.txt:
	Added. Species specific coding conventions for quantum number info
	(Col29 of ARTSCAT-4).



git-svn-id: https://radiativetransfer.org/svn/rt/arts-xml-data/trunk@7791 aaf1aab0-4228-0410-ad68-8dceda47f409
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2012-08-21 Jana Mendrok <jana.mendrok@ltu.se>
* ARTS-XML-DATA-2-1-19
* spectroscopy/perrin/[O3,HCl,HO2].xml:
Updated. Quantum number info added and bug fixes.
* spectroscopy/perrin/ARTSCAT-4_Col29_Conventions.txt:
Added. Species specific coding conventions for quantum number info
(Col29 of ARTSCAT-4).
2012-08-21 Jana Mendrok <jana.mendrok@ltu.se>
* ARTS-XML-DATA-2-1-18
......
spectroscopy/perrin/ARTSCAT-4_Col29_Conventions.txt 0 → 100644
+ 357
− 0
View file @ e394fe1a
Coding conventions for ARTSCAT, version4, Column 29 (Vibrational and rotational assignments).
Conventions are species specific.
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Water molecule
Vibrational and rotational coding for Water
v: v1v2v3 vibrational quantum numbers
J Ka Kc: rotational quantum numbers
Up: upper
lo: lower
WARNING: the upper and lower g have a "strange" value in HITRAN.
There is no physical reason. However, these "strange" values were kept because they are consistent with the Einstein factor.
g_upper=(2*J'+1)xfactor g_lower=(2*J"+1)xfactor
This factor ??? is set to
factor= 1 for the (010) vibration state
factor= 3 for the (020) vibration state
factor= 6 all other vibrational state
up low up lo
v v J Ka Kc J Ka Kc
@ H2O-162 209914679.09 90.0 90.0 000 000 7 5 2 7 5 3
@ H2O-162 486533180.09 66.0 66.0 000 000 5 4 1 5 4 2
@ H2O-182 512255372.98 66.0 66.0 000 000 5 4 1 5 4 2
@ H2O-162 824669093.47 42.0 42.0 000 000 3 3 0 3 3 1
@ H2O-182 853539107.17 42.0 42.0 000 000 3 3 0 3 3 1
@ H2O-162 892302271.99 102.0 102.0 000 000 8 5 3 8 5 4
@ H2O-182 956307961.77 102.0 102.0 000 000 8 5 3 8 5 4
@ H2O-181 1603829691.81 11.0 9.0 010 010 5 1 5 4 2 2
@ H2O-161 2160274473.10 9.0 11.0 010 010 4 2 2 5 1 5
@ H2O-162 2394562279.03 78.0 78.0 000 000 6 4 2 6 4 3
@ H2O-182 2521554364.24 78.0 78.0 000 000 6 4 2 6 4 3
@ H2O-162 2973941183.36 150.0 150.0 000 000 12 6 6 12 6 7
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Methane CH4-211 and CH4-311
See HITRAN for the notation
g_upper=factor_sym x(2*J'+1) g_lower=factor_sym x(2*J"+1)
with factor_sym= 5 (A1 or A2 sym), factor_sym=3 (F1, F2) and factor_sym=2 (E sym)
The J is just on the left-hand side of the "E F2 A1 etc..." symetries
up low up low
<vibration > < vibration><.......Rotation.....>
J J
@ CH4-211 31867938.29 21.0 21.0 0 0 0 0 1A1 0 0 0 0 1A1 3F2 1 3F1 1
@ CH4-211 44848951.72 81.0 81.0 0 0 0 0 1A1 0 0 0 0 1A1 13F2 1 13F1 1
@ CH4-211 70391269.14 69.0 69.0 0 0 0 0 1A1 0 0 0 0 1A1 11F2 1 11F1 1
@ CH4-211 101449767.79 57.0 57.0 0 0 0 0 1A1 0 0 0 0 1A1 9F2 1 9F1 1
@ CH4-211 106756094.29 45.0 45.0 0 0 0 0 1A1 0 0 0 0 1A1 7F2 1 7F1 1
@ CH4-211 107595513.18 33.0 33.0 0 0 0 0 1A1 0 0 0 0 1A1 5F2 1 5F1 1
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Methane CH4-212 (in fact CH3D)
upper lower upper lower
Vib vib J K sym J K sym
CH4-212 1161860780518.88 GROUND GROUND 5 4 E 4 4 E
CH4-212 1162427238368.27 GROUND GROUND 5 1 E 4 1 E
CH4-212 1162464952259.49 GROUND GROUND 5 0 A2 4 0 A1
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
CO2
All transitions are within the ground vibrational state
For CO2, this depends on the isotopic species:
CO2-628: no hyperfine structure.
CO2-627 hyperfine structure, we have to indicate F' and F" (upper and lower F values)
J": lower J value
X=R means that the upper J is equal to J"
g_upper=(2*J'+1) g_lower=(2*J"+1)
For CO2-627, one has to deal with hyperfine structure
g_upper=2*F'+1 g_lower=2*F"+1
CO2 molecule
F' X J" F"
@ CO2-628 22075787833.70 3.0 1.0 R 0e
@ CO2-627 22700465394.94 6.0 6.0 2.5 R 0e 2.5
@ CO2-627 22701244855.35 8.0 6.0 3.5 R 0e 2.5
@ CO2-627 22701634585.56 4.0 6.0 1.5 R 0e 2.5
@ CO2-628 44151455750.42 5.0 3.0 R 1e
@ CO2-627 45401260561.60 6.0 4.0 2.5 R 1e 1.5
@ CO2-627 45401410457.83 8.0 8.0 3.5 R 1e 3.5
@ CO2-627 45401590333.31 6.0 8.0 2.5 R 1e 3.5
@ CO2-627 45401800188.04 4.0 4.0 1.5 R 1e 1.5
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
CO molecule
vib=001 transition within the first vibrational state
vib=000 transition within the ground state
g_upper g_lower vib J' J"
@ CO-38 103803078624.01 6.0 2.0 001 1 0
@ CO-38 104711359834.01 6.0 2.0 000 1 0
@ CO-28 108806914540.49 3.0 1.0 001 1 0
@ CO-36 109220478236.30 6.0 2.0 001 1 0
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
H2CO, or H2S or SO2 or H2SO4
g_upper=2*J'+1 g_lower=2*J"+1
g_upper g_lower J'Ka'Kc' J"Ka"Kc"
@ H2S-121 89497042486.74 45.0 39.0 7 1 6 6 4 3
@ H2S-121 119665157535.28 9.0 11.0 4 2 2 5 1 5
@ H2S-121 149662390882.76 63.0 57.0 10 3 8 9 4 5
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
H2O2
For H2O2, we have to deal with the torsion=v4 (represented by two quantumnumbers) and the vibration (v1-v3 and v5-v6)
0 0 002 0 0 is for v1=0, v2==0, v3=0 v4=(02) v5=0, v6=0
The rotational numbers J Ka Kc are "classical"
upper lower upper lower
vib tor vib vib tor vib J Ka Kc J Ka Kc
@ H2O2-1661 1292405286.44 0 0 002 0 0 0 0 004 0 0 21 1 20 20 2 18
@ H2O2-1661 1585302517.90 0 0 001 0 0 0 0 003 0 0 35 2 34 34 3 32
@ H2O2-1661 2237351114.05 0 0 001 0 0 0 0 003 0 0 8 2 6 9 1 8
@ H2O2-1661 2752994141.81 0 0 003 0 0 0 0 001 0 0 10 1 10 9 2 8
@ H2O2-1661 3965954426.88 0 0 014 0 0 0 0 022 0 0 14 10 5 13 9 5
@ H2O2-1661 4647082891.46 0 0 001 0 0 0 0 003 0 0 13 0 13 12 1 11
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
HO2
See Saito, J. Mol. Spectr 65 pp229-235 (1977)
One has to deal with the spin-rotation structure and of the hyperfine structure
J= N+1/2 or J=N-1/2
F=J+1/2 or F=J-1/2
So:
N, Ka Kc are the "classical" rotational quantum numbers
j=- if J=N-1/2 and j=+ if J=N+/2
Example
23 1 22 22- 22 2 21 21-
[N',Ka',Kc']=[23,1,22] F'=22, J'=21.5, --- [N",Ka",Kc"]=[23,1,22] F"=21, J3=22.5
The g_upper and g_lower degeneracy are related to
g_upper=(2xF'+1) g_lower=(2xF"+1)
g_upper g_lower <...upper.....><..lower.......>
N Ka Kc F j N Ka Kc F j
@ HO2-166 5179094587.42 5.0 5.0 2 1 1 2+ 2 1 2 2+
@ HO2-166 5182931930.89 7.0 7.0 2 1 1 3+ 2 1 2 3+
@ HO2-166 5757544135.14 5.0 5.0 2 1 1 2- 2 1 2 2-
@ HO2-166 5771904193.87 3.0 3.0 2 1 1 1- 2 1 2 1-
@ HO2-166 9279535910.97 47.0 45.0 23 1 22 23- 22 2 21 22-
@ HO2-166 9283043482.72 45.0 43.0 23 1 22 22- 22 2 21 21-
@ HO2-166 10144886840.98 31.0 31.0 15 2 13 15+ 15 2 14 15+
@ HO2-166 10145456446.65 33.0 33.0 15 2 13 16+ 15 2 14 16+
@ HO2-166 10404956798.30 31.0 31.0 15 2 13 15- 15 2 14 15-
@ HO2-166 10405796217.18 29.0 29.0 15 2 13 14- 15 2 14 14-
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
HCL and HF
v' v"= when v'=v"=1, this transition is within the fisrt excited state
v' v"= when v'=v"=0, this transition is within the ground state
N' and N" = upper and lower N value
J' and J": upper and lower J value
R: means that N'-N"=1
For v=0:
g_upper=2x(2J'+1)
g-lower=2x(2J"+1)
For v=1 (no hyperfine structure)
g_upper=8x(2N'+1)
g-lower=8x(2N"+1)
g_upper g_lower v' v" J' N" J"
@ HCl-17 606789048682.72 24.0 8.0 1 1 R 0
@ HCl-15 607688216202.00 24.0 8.0 1 1 R 0
@ HCl-17 624964356179.17 8.0 8.0 0 0 1.5 R 0 1.5
@ HCl-17 624977816860.53 12.0 8.0 0 0 2.5 R 0 1.5
@ HCl-17 624988309596.56 4.0 8.0 0 0 0.5 R 0 1.5
@ HCl-15 625901597340.61 8.0 8.0 0 0 1.5 R 0 1.5
@ HCl-15 625918745469.21 12.0 8.0 0 0 2.5 R 0 1.5
@ HCl-15 625931996295.86 4.0 8.0 0 0 0.5 R 0 1.5
@ HCl-17 1213205065609.96 40.0 24.0 1 1 R 1
@ HCl-15 1215002231457.93 40.0 24.0 1 1 R 1
@ HCl-17 1249558618568.94 12.0 12.0 0 0 2.5 R 1 2.5
@ HCl-17 1249558618568.94 8.0 4.0 0 0 1.5 R 1 0.5
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Ozone
g_upper=2*J'+1 g_lower=2*J"+1
For ozone, one has to deal with hyperfine structure for the 17O species
for O3-676 and O3-667 g_upper=2*F'+1 g_lower=2*F"+1
g_upper g_lower v' v" J'Ka'Kc' J"Ka"Kc" F' F"
@ O3-666 789694600.00 63.0 65.0 000 000 31 5 27 32 4 28
@ O3-666 1087764800.00 67.0 65.0 000 000 33 4 30 32 5 27
@ O3-666 2488277401.40 41.0 43.0 010 010 20 3 17 21 2 20
@ O3-666 2594073500.00 93.0 95.0 000 000 46 7 39 47 6 42
@ O3-666 5027519520.66 21.0 19.0 010 010 10 1 9 9 2 8
@ O3-676 6380003215.68 36.0 38.0 000 000 15 3 13 16 2 14 17.5 18.5
@ O3-676 6380153111.91 26.0 28.0 000 000 15 3 13 16 2 14 12.5 13.5
@ O3-676 6380482883.61 34.0 36.0 000 000 15 3 13 16 2 14 16.5 17.5
@ O3-676 6380512862.86 28.0 30.0 000 000 15 3 13 16 2 14 13.5 14.5
@ O3-676 6380692738.33 30.0 32.0 000 000 15 3 13 16 2 14 14.5 15.5
@ O3-676 6380692738.33 32.0 34.0 000 000 15 3 13 16 2 14 15.5 16.5
@ O3-676 8348560411.89 38.0 40.0 000 000 18 3 15 19 2 18 18.5 19.5
@ O3-676 8348590391.14 40.0 42.0 000 000 18 3 15 19 2 18 19.5 20.5
@ O3-676 8348650349.63 36.0 38.0 000 000 18 3 15 19 2 18 17.5 18.5
@ O3-676 8348770266.61 42.0 44.0 000 000 18 3 15 19 2 18 20.5 21.5
@ O3-676 8348830225.10 34.0 36.0 000 000 18 3 15 19 2 18 16.5 17.5
@ O3-676 8349070059.07 32.0 34.0 000 000 18 3 15 19 2 18 15.5 16.5
@ O3-667 8665111268.29 10.0 8.0 000 000 4 0 4 3 1 3 4.5 3.5
@ O3-667 8665890728.69 12.0 10.0 000 000 4 0 4 3 1 3 5.5 4.5
@ O3-667 8665950687.18 8.0 6.0 000 000 4 0 4 3 1 3 3.5 2.5
@ O3-667 8666969981.53 14.0 12.0 000 000 4 0 4 3 1 3 6.5 5.5
@ O3-667 8895711626.99 38.0 40.0 000 000 16 3 14 17 2 15 18.5 19.5
@ O3-667 8895771585.48 28.0 30.0 000 000 16 3 14 17 2 15 13.5 14.5
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
OCS
g_upper=2*J'+1 g_lower=2*J"+1
@ O2-67 9000.00 0.31677E-40 296 0.29204470751E-19 0.000E+00 62.0 65.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 32 32 31 32 32 30
@ O2-67 23500.00 0.13629E-39 296 0.31020807195E-19 0.000E+00 62.0 67.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 33 33 31 33 33 32
@ O2-68 40100.00 0.35804E-43 296 0.97600307854E-19 0.000E+00 121.0 121.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 60 60
@ O2-68 40500.00 0.79894E-43 296 0.94437532676E-19 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 59 59
@ O2-66 40800.00 0.21511E-43 296 0.99915319645E-19 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 59 59
@ O2-66 40800.00 0.14795E-46 296 0.12971846739E-18 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 001 59 59
@ O2-68 40900.00 0.17528E-42 296 0.91325060263E-19 0.000E+00 117.0 117.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 58 58
@ O2-68 41400.00 0.38235E-42 296 0.88263015761E-19 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 57 57
@ O2-66 41700.00 0.75730E-46 296 0.12326345242E-18 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 001 57 57
@ O2-66 41700.00 0.11210E-42 296 0.93386498285E-19 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 57 57
G-upper g_lower J' J"
@ OCS-822 11409711522.71 3.0 1.0 1 0
@ OCS-632 11865725842.62 3.0 1.0 1 0
@ OCS-624 12123847155.78 6.0 2.0 1 0
$$$$$$$$$$$$$$$$$$$$$
Molecular oxygen
G= (2xN+1)
upper lower
g_up g_low vib N J F N J F
@ O2-67 9000.00 62.0 65.0 000 32 32 31 32 32 30
@ O2-67 23500.00 62.0 67.0 000 33 33 31 33 33 32
@ O2-68 40100.00 121.0 121.0 000 60 60
@ O2-68 40500.00 119.0 119.0 000 59 59
@ O2-66 40800.00 119.0 119.0 000 59 59
@ O2-66 40800.00 119.0 119.0 001 59 59
@ O2-68 40900.00 117.0 117.0 000 58 58
@ O2-68 41400.00 115.0 115.0 000 57 57
@ O2-66 41700.00 115.0 115.0 001 57 57
@ O2-66 41700.00 115.0 115.0 000 57 57
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
g-upper or lower = (2xJ+1)xfactor
factor= 6 for K=0, 1, 2, 4,5 etc..
factor=12 for K=3, 6, 9 etc..
g_up g_low vib_up vib-low rot_up rot_low
J' K' J" K"
@ NH3-4111 1745091898.02 372.0 372.0 0 0 0 0 a 0 0 0 0 s 15 3 0 a 15 3 0 s 12
@ NH3-4111 2434224821.22 540.0 540.0 0 0 0 0 a 0 0 0 0 s 22 9 0 a 22 9 0 s 12
@ NH3-4111 2443608325.16 270.0 270.0 0 0 0 0 a 0 0 0 0 s 22 8 0 a 22 8 0 s 6
@ NH3-4111 2455000438.56 258.0 258.0 0 0 0 0 a 0 0 0 0 s 21 7 0 a 21 7 0 s
@ NH3-4111 2458987678.25 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 4 0 a 20 4 0 s
@ NH3-4111 2479013814.45 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 2 0 a 20 2 0 s
@ NH3-4111 2497690884.58 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 1 0 a 20 1 0 s
@ NH3-4111 2152466258616.61 186.0 174.0 0 0 0 0 a 0 0 0 0 a 15 8 0 a 14 1 0 a 6
@ NH3-4111 2160667201222.18 186.0 186.0 0 1 0 0 s 0 1 0 0 a 15 1 0 s 15 5 0 a 6
@ NH3-4111 2165669778010.33 42.0 30.0 0 1 0 0 s 0 1 0 0 s 3 1 0 s 2 2 0 s 6
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
PH3
J' K' J" K"
@ PH3-4111 62200.00 3 3 3 -3
@ PH3-4111 93900.00 12 -6 12 6
@ PH3-4111 255900.00 13 6 13 -6
@ PH3-4111 434100.00 4 -3 4 3
@ PH3-4111 642300.00 14 -6 14 6
@ PH3-4111 1504800.00 15 6 15 -6
@ PH3-4111 2157318355700.00 9 4 8 1
@ PH3-4111 2174976899000.00 8 1 7 2
@ PH3-4111 2197496458700.00 7 2 6 5
@ PH3-4111 2208598847800.00 11 9 10 -6
@ PH3-4111 2208598857000.00 11 -9 10 6
@ PH3-4111 2233155054600.00 10 -6 9 3
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Propane
t' and t" are for the torsion
J'Ka'Kc' t' J"Ka"Kc" t"
@ C3H8 1371415700.00 20 7 14 0 19 8 11 0
@ C3H8 1371776600.00 20 7 14 1 19 8 12 1
@ C3H8 1371828200.00 20 7 14 5 19 8 11 5
@ C3H8 1372379400.00 20 7 13 0 19 8 12 0
@ C3H8 1372430900.00 20 7 13 2 19 8 11 2
@ C3H8 1764296700.00 28 10 18 2 27 11 16 2
@ C3H8 1764368800.00 28 10 19 0 27 11 16 0
@ C3H8 1764373000.00 28 10 18 0 27 11 17 0
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
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