|
The Smithsonian Astrophysical Observatory
Far-Infrared Spectroscopy Group |
| March 11, 1999 |
SAO database update:
This is the database that we maintain at the Smithsonian Astrophysical
Observatory for the analysis of atmospheric measurements (primarily
balloon-borne) made with the FIRS-2 spectrometer system. FIRS-2
currently measures OH, HO2, H2O, H2O2, O, O2, O3, HF, HCl, HOCl, ClNO3,
HBr, HOBr (upper limits), NO2, N2O, HNO3, N2O5, CO2, CO, HCN, HNO4, CFC11,
CFC12, HCFC22, CCL4, SF6, OCS, and CH4.
This database combines the best currently available line parameters from
10-800 cm-1, including the HITRAN92 listing [1], the JPL listing [2], and
other available measurements and calculations. The database is now supported
in the HITRAN 100 character format (SAO92A); the 80 character format (SAO92)
is no longer supported.
100 character database:
I2 I1 F12.6 E10.3 E10.3 F5.4 F5.4 F10.4 F4.2 F8.5 I3 I3 A9 A9 3I1 3I2
a b c d e f g h i j k l m n o p
a. Molecule number
b. Isotope number (1 = most abundant, etc.)
c. Position (cm-1)
d. Intensity (cm) at 296 K
e. Transition probability (Debye**2)
f. Air-broadened HWHM (cm-1 atm-1 at 296 K)
g. Self-broadened HWHM (cm-1 atm-1 at 296 K)
h. Lower state energy (cm-1)
i. Coefficient of temperature dependence for air-broadened HWHM:
(gamma = gamma0 * (296 / T)**n)
j. Either the pressure shift (cm-1 atm-1) or line-coupling coefficients
k. Upper state global quanta index (ref 1, 2)
l. Lower state global quanta index (ref 1, 2)
m. Upper state local quanta (ref 1, 2)
n. Lower state local quanta (ref 1, 2)
o. accuracy indices (ref 1, 2)
p. Indices for lookup of references (ref 1, 2)
The molecule numbering follows the HITRAN convention for molecules 1-28,
with additional molecules defined as 29-39. Numbers 35, 37 and 38 are
DUMMY molecules, to be used when you need dummy lines. Unless otherwise
noted, isotope ratios have been adopted from HITRAN.
The contents of the various molecule files are as follows:
- H2O (molecule 1)
- 161 isotopic species only, including hot bands.
All values are from HITRAN92
except that term values from Toth [3] are used to update positions to the
extent possible.
- CO2 (molecule 2)
- All values from HITRAN92, strength cutoff S(296) >= 1.0E-25 cm added.
- O3 (molecule 3)
- 666 isotopic species, vibrational ground state; all values from HITRAN92.
- N2O (molecule 4)
- The rotational lines are from HITRAN92. Positions and intensities for the
nu_2 fundamental (all isotopomers), and hot bands are from J. W. C. Johns and
M. Weber (private communication, 1995); the pressure broadening from HITRAN92
is retained for these bands, because it has only been re-measured for N2
broadening and the potential differences between new measurements and HITRAN
values are almost negligible. The difference band (100 - 010) is retained
from HITRAN92.
- CO (molecule 5)
- Positions for 12C16O fundamental from TuFIR work [4]; everything else from
HITRAN92
- CH4 (molecule 6)
- HITRAN92, S(296) >= 1.0E-27
- O2 (molecule 7)
- Pressure-broadening from HITRAN92. All other parameters from JPL, as of 11
April 1994.
- NO (molecule 8)
- HITRAN92
- SO2 (molecule 9)
- HITRAN92, S(296) >= 1.0E-21. This cutoff deletes all lines
between 90.73 and 466.60 cm-1.
- NO2 (molecule 10)
- HITRAN92
- NH3 (molecule 11)
- HITRAN92, S(296) >= 1.0E-20.
- HNO3 (molecule 12)
- HITRAN92 + 3 hot/difference bands; HNO3 is currently under construction.
- OH (molecule 13)
- All parameters except pressure broadening are from JPL, as of 11 April 1994.
Pressure broadening set to 0.0821 cm-1 atm-1 [5] for all lines except that
those values measured in [6] and [7] are substituted for the respective ground
vibration lines of 16OH (the value from [6] is used for the 83 cm-1 lines).
The temperature coefficient for broadening of all lines is set to 0.94
based upon the measurements in [6].
- HF (molecule 14)
- TuFIR positions up to R4 [8], HITRAN92 above; strengths
from SAO calculation;
widths and their temperature dependences are from Pine and Looney [9]. All
hot band parameters are from HITRAN92.
- HCl (molecule 15)
- TuFIR positions [8], strengths from
SAO calculation up to R11 (these include
quadrupole splitting); HITRAN92 (which does not include quadrupole) above.
Widths and their temperature dependences from [9] up to R10; HITRAN92 above.
All hot band parameters are from HITRAN92.
- HBr (molecule 16)
- Positions for fundamental below 200 cm-1 from
TuFIR measurements [10]; higher
fundamental and all hot band position from HITRAN92. Strengths for rotational
fundamental from dipole moment calculation; hot band strengths from HITRAN92.
All widths from HITRAN92.
- HI (molecule 17)
- HITRAN92
- ClO (molecule 18)
- HITRAN92
- OCS (molecule 19)
- HITRAN92
- H2CO (molecule 20)
- HITRAN92, S(296) >= 1.0E-22.
- HOCl (molecule 21)
- Positions for most (i.e., the strongest) lines calculated
from [11]; the rest
are from HITRAN92. All strengths and widths from HITRAN92.
- N2 (molecule 22)
- No SAO lines; included for completeness
- HCN (molecule 23)
- HITRAN92
- CH3Cl (molecule 24)
- No SAO lines; included for completeness
- H2O2 (molecule 25)
- RQ4 (94 cm-1) and RQ5 (112 cm-1) only. Positions calculated from
French/Italian
measurements [12]; strengths from dipole moment [13]; widths arbitrarily set to
0.1. Note that FIR positions in HITRAN92 are demonstrably incorrect.
- C2H2 (molecule 26)
- No SAO lines; included for completeness
- C2H6 (molecule 27)
- No SAO lines; included for completeness
- PH3 (molecule 28)
- No SAO lines; included for completeness
- O3ISO (molecule 29)
- 668 and 686 species are HITRAN92, except that 668 position changes
for K'' = 16
doublets have been made to match FIRS stratospheric spectra:
- 106.489000 ==> 106.483800
- 107.283600 ==> 107.278400
- 108.872400 ==> 108.867200
- 109.666600 ==> 109.661400
- 110.460600 ==> 110.455500
- 112.048200 ==> 112.043000
- 116.805600 ==> 116.800400
676 parameters are from JPL as of 15 March 1995 and 667 from JPL as of 20 March
1995, except that the hyperfine structure has been removed to lessen the number
of lines and the broadening coefficient have been calculated by R. R. Gamache
and L. S. Rothman (private communication, 1995). Isotopic abundances are:
667 - 0.00074; 676 - 0.00037.
- HOTO3 (molecule 30)
- HITRAN92, except that several position changes have been made to match FIRS
stratospheric spectra:
- 112.1909 ==> 112.1900
- 112.3404 ==> 112.3402
- 112.3611 ==> 112.3606
- 112.3930 ==> 112.3924
- O3P (molecule 31)
- Positions from [14]; widths set to 0.05.
- HO2 (molecule 32)
- Positions from JPL as of 11 April 1994; widths set to 0.08.
- H2OIS (molecule 33)
- H2^17O and H2^18O, including hot bands. All values are from HITRAN92 except
that term values from Toth [15] are used to update positions to the extent
possible.
- O21D (molecule 34)
- Positions from JPL as of 6 February 1993; widths set to 0.04.
- DUMMY (molecule 35)
- HDO (molecule 36)
- JPL positions up to 333.385 cm-1, HITRAN82 above [16]; all widths
from HITRAN82.
- DUM2 (molecule 37)
- Another dummy
- DUM3 (molecule 38)
- Another dummy
- HOBr (molecule 39)
- Positions from JPL as of 22 December 1994; widths set to 0.06.
The hyperfine
structure has been removed to lessen the number of lines
References:
- L. S. Rothman, R. R. Gamache, R. H. Tipping,
C. P. Rinsland, M. A. H. Smith,
D. Chris Benner, V. Malathy Devi, J.-M. Flaud, C. Camy-Peyret, A. Perrin,
A. Goldman, S. T. Massie, L. R. Brown, and R. A. Toth,
J. Quant. Spectrosc. Radiat. Transfer 48, 469-507 (1992).
- Submillimeter, millimeter, and microwave spectral line catalog,
R. L. Poynter and H. M. Pickett, Publ. 80-23, revision 2,
Jet Propulsion
Laboratory, Pasadena, CA, 1984; values currently obtained obtained from
http://spec.jpl.nasa.gov.
- R. A. Toth, J. Opt. Soc. Am. B 8, 2236-2255 (1991).
- T. D. Varberg and K. M. Evenson, Astrophys. J. 385,
763-765 (1992).
- K. V. Chance, D. A. Jennings, K. M. Evenson, M. D. Vanek, I. G. Nolt,
J. V. Radostitz, and K. Park, J. Mol. Spectrosc. 146,
375-380 (1991).
- K. Park, L. R. Zink, K. M. Evenson, and K. V. Chance, manuscript in
preparation
- A. Schiffman and D. J. Nesbitt, J. Chem. Phys. 100,
2677-2689 (1994).
- I. G. Nolt, J. V. Radostitz, G. DiLonardo, K. M. Evenson, D. A. Jennings,
K. R. Leopold, M. D. Vanek, L. R. Zink, A. Hinz, and K. V. Chance,
J. Molec. Spectrosc. 125, 274-287 (1987).
- A. S. Pine and J. P. Looney, J. Molec. Spectrosc. 122,
41-55 (1987).
- G. Di Lonardo, L. Fusina, P. De Natale, M. Inguscio, and M. Prevedelli,
J. Molec. Spectrosc. 148, 86-92 (1991).
- M. Carlotti, G. Di Lonardo, L. Fusina, A. Trombetti, and B. Carli,
J. Molec. Spectrosc. 141, 29-42 (1990).
The HOCl on the database includes some
lines that we don't calculate, including lines with J>50 and/or Ka>6, a-type Q
branch lines and DKa=3 Q branch lines. The HITRAN92 position values are
retained for these.
- F. Masset, L. Lechuga-Fossat, J.-M. Flaud, C. Camy-Peyret, J. W. C. Johns,
B. Carli, M. Carlotti, L. Fusina, and A. Trombetti,
J. Phys. France 49, 1901-1910 (1988).
- E. A. Cohen and H. M. Pickett, J. Molec. Spectrosc. 87,
582-583 (1981).
- L. R. Zink, K. M. Evenson, F. Matsushima, T. Nelis, and R. L. Robinson,
Astrophys. J. 371, L85 (1991).
- R. A. Toth, J. Opt. Soc. Am. B 9, 462-482 (1992).
- L. S. Rothman, R. R. Gamache, A. Barbe, A. Goldman, J. R. Gillis,
L. R. Brown, R. A. Toth, J.-M. Flaud, and C. Camy-Peyret,
Appl. Opt. 22, 2247-2256 (1983).
Notes:
3 July 1990
Adopt 10% (2 sigma) as the uncertainties for pressure-broadening
of HCl, based
on the small uncertainties from Pine and Looney (above), combined with an
estimated increase in uncertainty in going from (1-0) to (0-0).
5 August 1995
Several of the molecules still need to have the fields k-p included in their
listings: HOTO3, O3P, and O21D.
K. Chance (kelly@cfa.harvard.edu)
K. Jucks (jucks@cfa.harvard.edu)