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Rejuvenated spectroscopy of “simple” diatomic molecules in HITRAN
Iouli Gordon, Laurence Rothman Halides: G. Li, P. Bernath, R. Le Roy, J. Coxon, P. Hajigeorgiou
ASA/HITRAN meeting, Reims, France. August 31, 2012
Oxygen: G. Toon, C. Mackie, A. Campargue, S. Kassi, O. Leshchishina
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“Victims” of simplicity • First realized in 1880s by Knut Ångström through
different appearance of CO and CO2 spectra
• In the first 100 years literally hundreds of experimental and theoretical papers on each of the simplest diatomics like CO, HF, HCl and OH
• More recent papers concentrate mostly on ultra-high precision measurements of individual lines and studies of line-shape phenomena
• Spectroscopy of these molecules was considered to be well established and parameters of diatomic molecules in major databases like HITRAN were not revised in decades (with a few exceptions).
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OH Example
•Parameters in HITRAN1996-2004 are based on constants from Melen et al (1995) for v=0-3 and from Abrams et al (1994) for v>3. •A number of more recent works have noted that Abrams et al constants do not reproduce their own data. •In 2009 Bernath and Colin refitted Abrams et al data supplemented with all other high-resolution measurements including extensive solar spectrum from ATMOS.
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OH Example
010
2030
40
0
10
20
30
40
02
46
810
v"
HIT0
4-HI
T08,
cm
-1
J"
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Diatomics in HITRAN
NO+ (NO cation)
N2 (nitrogen)
BandsMolecule
ClO (chlorine monoxide)
HI(hydrogen iodide)
HBr(hydrogen bromide)
HCl(hydrogen chloride)
HF(hydrogen fluoride)
OH (hydroxyl radical)
NO (nitric oxide)
3O2 (oxygen)
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-1CO(carbon monoxide)
# ofIsotopo-logues
6
1 3g ga X −∆ ← Σ3 3
g gX X− −Σ ← Σ 1 3g gb X− −Σ ← Σ
3 2 2i iX XΠ Π← 0,1,2,3v∆ = 0,1,2,.....v =′′
3 2 2i iX XΠ Π← 0,1,2,3v∆ = 0,1,2,.....v =′′
1
2
2
1
2
1
1
0-0, 1-1, 1-0, 2-1, 2-0, 3-0
1-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-1, 4-0
2 2i iX XΠ Π← 0-0, 1-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-0, 5-0
1-0, 2-1, 3-2, 4-3, 5-4, 6-5
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Traditional method of constructing semi-empirical DMF for diatomic molecules
Step 1:
Herman-Wallis fitting of the measurements in the individual vibrational bands
...),1(|)0(||"0)('| 220
2 +++= mDmCRJxMJ υυυυ
𝑆𝑆 = 𝐼𝐼𝑎𝑎8𝜋𝜋3
3ℎ𝑐𝑐𝑒𝑒−𝑐𝑐2𝐸𝐸" 𝑇𝑇0⁄ �1 − 𝑒𝑒−𝑐𝑐2𝑣𝑣 𝑇𝑇0⁄ �𝑔𝑔𝑖𝑖𝑔𝑔𝑠𝑠|𝑚𝑚|𝑹𝑹12 × 10−36
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Herman-Wallis fitting
...),1(|)0(||"0)('| 220
2 +++= mDmCRJxMJ υυυυ
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Traditional method
Step 1:
Herman-Wallis fitting of the measurements in the individual vibrational bands
Step 2:
Rotationless squares of the transition dipoles are fitted to the polynomial expressions
,)( ∑=i
ii xMrM
e
er
rrx −=
1
' ( ) 0 " ' 0 "n
ii
ivJ M x J M vJ x J
=
= ∑ , J’=J”=0
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• Disregard of the rotational information • Dependence on the amount of data within the same
vibrational band • Disregard of the experimental uncertainties
Disadvantages of the traditional method and suggested alternatives
Kiriyama F, Rao BS, Nangia VK. Electric dipole moment function of H35Cl. JQSRT 2001;69:35-40, suggested to fit all of the intensities to DMF.
1
' ( ) 0 " ' 0 "n
ii
ivJ M x J M vJ x J
=
= ∑
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Flaws in Kiriyama et al. approach • Still carried out the Hermann-Wallis fit to “smooth” experimental data • Dependence on the amount and relative quality of the data within the
same vibrational band • Disregarded the experimental uncertainties • Incorrect treatment of isotopic abundance when treating experimental
data from Pine et al (1-0) and Toth et al (2-0)
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Proposed approach
• Calculate expectation values using RKR or empirical potential
• Do a least squares fit to obtain Mi coefficients. Every ro-vibrational measurement is included with appropriate weight
1
' ( ) 0 " ' 0 "n
ii
ivJ M x J M vJ x J
=
= ∑
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Input parameters 1-0 • Pine AS, Fried A, Elkins JW, J Mol Spectrosc 1985;109:30-45. 2-0 • a) Toth RA, Hunt RH, Plyler EK, J Mol Spectrosc 1970;35:110-26. b) De Rosa M, Nardini C, Piccolo C, Corsi C, D'Amato F, Appl Phys B:
Lasers Opt 2001;72:245-8. c) Ortwein P, Woiwode W, Wagner S, Gisi M, Ebert V. , Appl Phys B:
Lasers Opt 2010;100:341-7. 3-0 • a) Ogilvie JF, Lee Y-P, Chem Phys Lett 1989;159:239-43. b) Stanton AC, Silver JA, Appl Opt 1988;27:5009-15. 4-0 to 7-0 • a) Gelfand J, Zughul M, Rabitz H, Han CJ, JQSRT 1981;26:303-5. b) Reddy KV, J Mol Spectrosc 1980;82:127-37.
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Obtained dipole moment function
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2-0 HCl line intensities
-8 -6 -4 -2 0 2 4 6 8 10 12-10-8-6-4-202468
101214
Exp. [(Toth et al.) vs present study Calc. (Ogilvie&Lee) vs present study HITRAN vs present study Exp. (de Rosa et al.)vs present study Exp. [Ortwein et al.) vs present study
Perc
enta
ge d
iffer
ence
s of
line
inte
nsitie
s / %
m
-7%
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3-0 HCl line intensities
-8 -6 -4 -2 0 2 4 6 8 10 12-30-25-20-15-10-505
1015202530
Pe
rcen
tage
diff
eren
ces
of lin
e in
tens
ities
/ % Present study vs exp. (O&L) Calc. (O&L) vs exp. (O&L) HITRAN vs exp. (O&L) Exp. (Stanton et al.) vs exp. (O&L)
m
-17.5%
O&L- Ogilvie JF, Lee Y-P, Chem Phys Lett 1989;159:239-43.
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5-0 HCl line intensities
-8 -6 -4 -2 0 2 4 6 8 10 12
-20
-10
0
10
20
30
40
50
Perc
enta
ge d
iffer
ence
s of
line
inte
nsitie
s / % Present study vs exp. (Gelfand et al)
Calc. (Ogilvie&Lee )vs exp. (Gelfand et al) HITRAN vs exp. (Gelfand et al) Exp. Reddy vs exp. (Gelfand et al)
m
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Perc
ent d
iffer
ence
in H
F in
tens
ities
HF line intensities
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Perc
ent d
iffer
ence
in H
F in
tens
ities
HF line intensities
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Evaluation, improvement and
extension of oxygen spectroscopic
parameters
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Lowest electronic states of O2
b 1Σ+
a 1∆g
X 3Σg -
M1- Magnetic dipole
E2- Electric quadrupole
M1,
E2
M1,
E2
E2 M1>> E2
F1 (J=N+S)
F2 (J=N+S-1)
F3 (J=N-S)
⟩Σ−⟩Σ=⟩
⟩Σ=⟩
⟩Σ+⟩Σ=⟩
±
±
±
03
13
3
13
2
03
13
1
|||
||
|||
JJ
JJ
scFF
csF1.27 µm
0.76 µm g
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Old JPL and current HITRAN MW intensities comparison
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New JPL and current HITRAN MW intensities comparison
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Quadrupole transitions in the 1.27 µm band
8
9 10
8
9
10
11
7
6
12
e
f
e
f
f
e
e
e f
e
∆J=±2 ∆J=±1 ∆J=0
T(9)
S(10
)
R(9)
S(8)
P(9)
O(1
0)
S(9)
S(9)
O(9
)O(9
)
N(9
)O(8
)
S(9)
R(10
)
R(9)
R(9)
P(9)
P(9)
O(9
)P(8
)
R(9)
Q(1
0)
Q(9
)Q(9
)
P(9)
Q(8
)
J
N=9 F1 F2
F3 Q
(9)R
(8)
Q(9
)P(1
0)
Notation of branches:
ΔN(N’’)ΔJ(J’’)
⟩Σ−⟩Σ=⟩
⟩Σ=⟩
⟩Σ+⟩Σ=⟩
±
±
±
03
13
3
13
2
03
13
1
|||
||
|||
JJ
JJ
scFF
csF
Gordon I.E. , S. Kassi, A. Campargue, and G.C. Toon, JQSRT 111, 1174-1183 (2010).
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447-
m W
LEF
tow
er
FTS near Tall Tower in Park Falls WI
Total Column Carbon Observing Network (TCCON)
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Comparison between HITRAN and Ground-based FTS observations for Oxygen B-band
Experiment by G. Toon, at Wisconsin tower site
14400 14450 14500 14550 Wavenumber (cm-1)
RMS = 2.176%
Recorded 22 Dec 2004
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Parameter (cm-1) This work Albritton et al a Cheah et al b Phillips et al c Naus et al d
T1 14526.9896(12) 14526.9909(17) 14525.65553(26) 14526.9976(12)
B1 1.3729553(72) 1.372982(10) 1.3729659(22) 1.372951(18)
D1 5.3960(93) ×10-6 5.418(10) ×10-6 5.4086(42) ×10-6 5.397(50) ×10-6
T2 15903.7479(27) 15903.7509(16) 15902.4251(32) 15903.748(3)
B2 1.354630(23) 1.354609(11) 1.354644(38) 1.35463(2)
D2 5.484(36) ×10-6
Number of lines used in this
work per band
MW: 85; Raman: 94; b1Σg+ (v=1) − a1Δg(v=0): 29; a1Δg − X 3Σg− : 199;
b1Σg+ (v=1) − X 3Σg− (v=0): 72; b1Σg+ (v=2) − X 3Σg− (v=0): 49
Spectroscopic parameters of the v = 1 and 2 levels of the b1Σg
+ state of 16O2
a. Albritton DL, Harrop WJ, Schmeltekopf AL, Zare RN, J Mol Spectrosc 1973;46:103-18 b. Cheah S-L, Lee Y-P, Ogilvie JF, JQSRT 2000;64:467-82 c. Phillips AJ, Peters F, Hamilton PA, J Mol Spectrosc 1997;184:162-6 d. Naus H, Navaian K, Ubachs W, Spectrochimica Acta Part A 1999;55:1255-62
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Comparison between New Analysis and Ground-based FTS observations for Oxygen B-band
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Comparison between HITRAN and Ground-based FTS observations for Oxygen B-band
Experiment by G. Toon, at Wisconsin tower site
14400 14450 14500 14550 Wavenumber (cm-1)
RMS = 2.176%
Recorded 22 Dec 2004
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I.E. Gordon, L.S. Rothman, and G. C. Toon “Revision of spectral parameters for the B- andγ-bands of oxygen and their validation against atmospheric spectra,” JQSRT, 112, 2310-2322 (2011). G. Li, I.E. Gordon, P.F. Bernath, and L.S. Rothman, “Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCl,” JQSRT, 112, 1543-1550(2011). O. Leshchishina, S. Kassi, I.E. Gordon, S.Yu, and A. Campargue, “The band of 16O17O, 17O18O and 17O2 by high sensitivity CRDS near 1.27 mm.,” JQSRT, 112, 1257-1265 (2011). S. Kassi, O. Leshchishina, I.E. Gordon, S.Yu, and A. Campargue, “Hyperfine structure of the a1Δg - X 3Σg
- transitions of 16O17O, 17O18O and 17O2 by CRDS at 80K,” Chem. Phys. Lett., 502, 37-41 (2011). O. Leshchishina, S. Kassi, I.E. Gordon, L.S. Rothman, L. Wang, and A. Campargue, “High sensitivity CRDS of the a1Δg - X 3Σg
- band of oxygen near 1.27 μm: extended observations, quadrupole transitions, hot bands and minor isotopologues,” JQSRT, 111, 2236-2245 (2010). I.E. Gordon, S. Kassi, A. Campargue, and G.C. Toon, “First identification of the a1Δg - X 3Σg
- electric quadrupole transitions of oxygen in solar and laboratory spectra,” JQSRT 111, 1174-1183 (2010).
Publications
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Conclusions
There is still significant room for spectroscopic research of diatomic molecules of atmospheric and planetary interest Analyses of the data has to be carried out as globally as possible Publications should include, in order of preference, experimental line lists, range of measured transitions, properly explained equations (like Hamiltonians), spectroscopic constants (these constants should be tested if they can reproduce your data)
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4-0 HCl line intensities
-8 -6 -4 -2 0 2 4 6 8 10-20
-15
-10
-5
0
5
10
15
20Pe
rcen
tage
diff
eren
ces
of lin
e in
tens
ities
/ % Present study vs exp. (Gelfand et al.) Calc. (Ogilvie&Lee)) vs exp. (Gelfand et al.) HITRAN vs exp. (Gelfand et al.)
m
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7-0 HCl line intensities
-6 -4 -2 0 2 4 6 8 10-25
-20
-15
-10
-5
0
5
10
15
20
25
Perc
enta
ge d
iffer
ence
s of
line
inte
nsitie
s / %
Present study vs exp. (Gelfand et al.) Calc. Ogilvie&Lee vs exp. (Gelfand et al.)
m
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2700 2800 2900 3000 5500 5600 5700 5800-2-101234
8200 8300 8400 10700 10800 10900 11000
-6-3036
13200 13300 13400 15600 15700 15800-10-505
10
17850 17900 17950 18000 18050 18100-505
10
Calculations using RKR potential vs experimental values
Calculations using Coxon&Hajigeorgiou potentiala vs experimental values
Wavenumber / cm-1
Per
cent
age
diffe
renc
es o
f tra
nsitio
n di
pole
mom
ent
/ %
RKR versus “exact” potential