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Copyright 2012. All rights reserved. J. Chem. Phys. (in press)

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1 Copyright 2012. All rights reserved. J. Chem. Phys. (in press)

2

3 * ( not shown in the figure) Schumann-Runge 49356 * * * * * Systems included in our fit * ( and fitted with band constants)

4 X 3g–X 3g– B 3u–B 3u– b 1g+b 1g+ a 1ga 1g A ’ 3  u (  =3) 1 (m) 18 17 16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 19 20 29 28 27 26 25 24 23 22 21 30 31 1 14 13 7 4 2 0 1 12 11 10 9 8 7 6 5 4 3 2 0 1 (m) 10 9 8 7 6 5 4 3 2 0 (m) 1 9 8 7 6 5 4 3 2 0 Schumann-Runge 49356 cm -1 Atmospheric 13122 cm -1 Chamberlain 26346 cm -1 Herzberg III 34387 cm -1 Noxon 5233 cm -1 0 (m): X 3  g –, v=0 Atmospheric IR 7889 cm -1 FS resolved lab data (±0.0005 to ±0.05 cm -1 ) FS resolved nightglow data (±0.1 to ±0.3 cm -1 ) FS unresolved lab data (±0.2 cm -1 ) “(m)” indicates levels with MW/THz data available FS resolved lab data (±3 cm -1 but ±0.1 cm -1 precision) Less than five transitions observed for this band FS resolved lab data (high precision, ±3×10 -5 cm - 1 )

5 a 1ga 1g b 1g+b 1g+ X 3g–X 3g– 17 O a 1ga 1g b 1g+b 1g+ X 3g–X 3g– 16 O 17 O 16 O 18 O 17 O 18 O 18 O 1 (m) 3 2 0 (m) 1 (m) 3 2 0 (m) 1 3 2 0 1 3 2 1 3 2 1 3 2 0 1 3 2 1 3 2 1 3 2 0 1 3 2 1 (m) 3 2 0 (m) 1 3 2 0 1 3 2 1 (m) 3 2 0 (m) 1 3 2 0 FS resolved solar data (±0.03 to ±0.05 cm -1 ) FS resolved lab data (±0.0005 to ±0.05 cm -1 ) “(m)” indicates MW/THz data available FS resolved lab data (±3×10 -5 cm -1 )

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7  For  For and (  =3)

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9 (V max =31) (V max =10) (V max =12) TeTe 237577161( 52)395594904(149) 9100( 66)25556(149) GvGv 23683150(166)22624892(173)21473929( 68) 2009(165)1905(171)1590( 60) -89298.8( 67)-98029.5(229)-104798.0( 75) 137.94( 99)63.28(217)25.09( 81) -1.591( 56)-3.436( 61)-4.5355(226) 6.31(134)E-03 -0.2165(114)E-03

10 (V max =31) (V max =10) (V max =12) BvBv 43343.5117(110)42766.1783(198)41988.2188(256) -5.1592( 91)-5.6158(165)-6.1443(213) -238.2546(158)-255.8725(282)-273.320( 36) 0.3600( 39)-0.1679( 70)-0.1302(105) -0.015555(271)-0.01875( 56) 0.4723( 73)E-03 -6.602( 62)E-06 DvDv -0.1450753( 43)-0.1526375(167)-0.1604358( 59) -0.0515( 48)E-03-0.3310(166)E-03-0.5031( 49)E-03 0.01241(112)E-03 -0.5865(226)E-06 HvHv -1.34E-09 a -0.0652E-06 a -0.135E-06 a 4.52( 73)E-09

11 (V max =31) 237726.55( 40) -252.28822( 55) 31.328(109) 8.31( 60)E-03 226.24( 89) -0.306488( 52) 23.89( 46) -0.243777(283)E-03 -2.661( 79) -1.113(210)E-09 0.05798(124) 0.21107( 39) 0.02681( 54) -4.500(142)E-03 1.064( 62)E-06 0.086( 39)E-09

12 (V max =31) (V max =10) (V max =12) -211.9276(282) -54.74913(209) 140.0610( 55) -12.317( 57)-12.398(282) -0.01753( 93)-0.01967(137)

13 Reference # bad lines # good lines N'N' Unc. (cm - 1 ) rms(c m -1 )   rms AVG (cm -1 ) (0,0) Cheah et al (2000) a 6160-30NA0.0030.595-0.001 (0,0) Brown et al (2000) a 4400-220.00150.0010.8200.000 (0,0) O'Brien et al (2001)36222-400.0020.0061.1460.003 (0,0) van Leeuwen (2004)12034-440.020.0110.558-0.008 (0,0) Robichaud et al (2008)3202-30(1.8-9.0)E-50.0000.5510.000 (0,0) Predoi-Cross (2008) a 5601-270.00010.0001.0890.000 (1,0) Cheah et al (2000)5810-30NA0.0090.892-0.001 (1,0) Domyslawska (2012)1207-25(3.0-10.0)E-50.0001.3780.000 (2,0) Naus et al (1999)4900-260.010.0090.9040.001 (2,0) Cheah et al (2000)4410-24NA0.0121.2000.008 (3,0) Biennier et al (1998)4310-240.010.0131.2040.005 (3,0) Naus et al (1999b)4200-220.0070.0111.582-0.009 a Re-calibrated based on Robichaud et al (2008)

14 Band # bad lines # good lines N'N'  rms rms(c m -1 ) AVG (cm -1 ) P (Torr) 16 O 17 O X(0)-X(0)4503-201.7670.0090.002300 16 O 18 O X(0)-X(0)4433-202.3810.012-0.009750 17 O 17 O X(0)-X(0)4533-211.7880.009-0.002300 18 O 18 O X(0)-X(0)2423-311.6300.0080.000750 16 O 16 O X(1)-X(0)1691-190.9110.014-0.010550 17 O 17 O X(1)-X(0)3611-132.2300.033-0.031550 17 O 18 O X(1)-X(0)7501-1712.2900.1840.182550 18 O 18 O X(1)-X(0)6701-191.0270.0150.006550

15 Energy (cm -1 ) R (Angstrom) Problem with Dunham potential X a b

16  The first analysis that simultaneously fits spectra from all six O 2 isotopologues  11 944 transitions collected and fitted for O 2 with a reduced RMS=1.1  modeled well with Dunham model: 69 independent parameters used to fit V max =31, 10, 12 respectively (nuclear HFS included)  now modeled with band constants  b(1)-X(1) or a(0)-X(1) isotopologue transitions needed to clarify the existing problem fitting 17 O 18 O X(1)-X(0) data

17  Tom Slanger, Marshall Ginter, Iouli Gordon, Rienk Jongma for providing electronic copy of their line positions  Herb Pickett, Linda Brown for helpful discussions  Part of this research was performed at the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.  Copyright 2011. All rights reserved.

18

19 Parameter Identifier Parameter Value Parameter Uncertainty Comments 023683467.09562741.00E+37 / 16 O 16 O U 1,0   /2 -100171050401.28688141.00E-37/*3 -2002118417335.47813701.00E-37/*5 -3003165784269.66939101.00E-37/*7 -4004213151203.86064701.00E-37/*9 -5005260518138.05190101.00E-37/*11 -6006307885072.24315501.00E-37/*13 -7007355252006.43440901.00E-37/*15 -8008402618940.62566301.00E-37/*17 -9009449985874.81691801.00E-37/*19 -10010497352809.00817101.00E-37/*21 -11011544719743.19942601.00E-37/*23 -12012592086677.39067901.00E-37/*25 -13013639453611.58193301.00E-37/*27 -14014686820545.77318701.00E-37/*29 -15015734187479.96444201.00E-37/*31 -16016781554414.15569701.00E-37/*33 … Parameter Identifier Parameter Value Parameter Uncertainty Comments 023683467.09562741.00E+37 / 16 O 16 O U 1,0   /2 -100171050401.28688141.00E-37/*3 -2002118417335.47813701.00E-37/*5 … -30030023331072.47804961.00E-37 / 16 O 17 O U 1,0   /2 -30130169993217.43414921.00E-37/*3 … -40040023014724.35133941.00E-37 / 16 O 18 O U 1,0   /2 -40140169044173.05401861.00E-37/*3 … -50050022973272.99890801.00E-37 / 17 O 17 O U 1,0   /2 -50150168919818.99672411.00E-37/*3 … -60060022651928.53322841.00E-37 / 17 O 18 O U 1,0   /2 -60160167955785.59968501.00E-37/*3 … -70070022325959.33586301.00E-37 / 18 O 18 O U 1,0   /2 -70170166977878.00758931.00E-37/*3 …

20 (V max =31) (V max =10) (V max =12) …0.5584(40)0.9418(55) 1.24(10)1.23(11)1.079(41) -1.7353(31)-1.9144(56)-2.1333(74) 1.9212(67) -0.480(35) r e BO (Å) 1.20745398(15)1.21557683(28)1.22678627(37) 16 O 16 O r e (Å)1.20752763(17)1.21565347(30)1.22687500(38) 16 O 17 O r e (Å)1.20752545(17)1.21565121(29)1.22687238(38) 16 O 18 O r e (Å)1.20752353(17)1.21564920(29)1.22687006(37) 17 O 17 O r e (Å)1.20752328(17)1.21564894(29)1.22686976(37) 17 O 18 O r e (Å)1.20752135(16)1.21564694(29)1.22686744(37) 18 O 18 O r e (Å)1.20751943(16)1.21564494(29)1.22686512(37)

21 Reference # bad lines # good lines N'  rms rms(MH z) AVG (MHz) P (Torr) V=0, Endo et al., 19820831-391.1400.031-0.031 V=1 Endo et al., 19820191-190.8890.0160.002 V=0, Zink & Mizushima, 1987145-152.0630.1850.116 V=0 Brown et al., 1992 (CARS)0303-210.17325.90512.67770 V=0, Park et al., 1996119,150.3950.015 V=0, Golubiatnikov et al., 2003083-71.2210.024-0.010 V=0, Tretyakov et al., 20050271-270.6940.0050.000 V=0, Drouin et al., 2010055-110.8350.033-0.017

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