Software and Data


This area is continuously under construction

Much of this material is based upon work supported by the National Science Foundation (NSF)
under Grants No.ATM-9415454, ATM-9812540, ATM-0242537, ATM-0803135, AGS-1156862, and AGS-1622676
and by the National Aeronautics and Space Administration (NASA) under grant NAGS-11064
Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation or the National Aeronautics and Space Administration.



Please report any problems to Robert_Gamache@uml.edu



Below is the List of Files which can be downloaded:

Line file of MCRB calculated, predicted, and J" averaged half-widths and line shifts and their temperature dependence for the H2O-H2 collision system

Line file for rotation and ν2 bands with MCRB calculated half-widths and line shifts and their temperature dependence for the H2O-N2 collision system

Database of measured half-widths and line shifts for the H2O-H2 collision system - updated in 2018

Manuscript and MCRB database used to add line shape parameters to database for the study "Line shape parameters of air-broadened water vapor transitions in the nu1 and nu3 spectral region."

The 2017 versions of the Total Internal Partition Sum (TIPS) codes, now available in FORTRAN and python languages.

A spectral line list for water isotopologues in the 1100-4100 cm-1 region for application to CO2-rich planetary atmospheres

Plots of the fits for prediction of line shape parameters for CO2-X systems, with X = N2, O2, air, and CO2

line shape parameters for CO2-N2

line shape parameters for CO2-O2 and CO2-air

line shape parameters for CO2-CO2

Total Internal Partition Sums 2011

CO2 line mixing database and software - updated in 2010

Database of measured half-widths and line shifts for water vapor - updated in 2008

Database of CRB calculations of half-widths and line shifts for water vapor and comparison with measurement in the 563 to 3124 cm-1 region

Database of CO2-broadening of H2O in the 200-900 cm-1 region

Database of N2-, O2-, and air-broadened CRB calculations of half-widths and line shifts for methane transitions in the nu3 band in the 2726 to 3200 cm-1 region

CRB calculations of half-widths of the isotopologues of water vapor and comparison with measurement

Database of calculated half-widths for the n5 band of HNO3

Total Internal Partition Sums(TIPS) for molecular species on HITRAN plus some others

Total Internal Partition Sums for non-local thermodynamic equilibrium (NLTE) applications

Total Internal Partition Sums for molecules of astrophysical interest



-- Last Updated 7 May 2017 --






HITRAN2016 line file of H2O-H2 MCRB calculated, predicted, and J" averaged half-widths, line shifts, and their temperature dependence
Available is a read-me.txt file, the line file made from HITRAN2016 with H2 as the broadening gas, prediction fits for the half-width and line shift at 296K

  read_me_H2O-H2.txt

  HITRAN2016 line file for H2O-H2

  plots of fits to stretch quanta half-widths from prediction routine

  plots of fits to bend quanta half-widths from prediction routine

  plots of fits to stretch quanta line shift from prediction routine

  plots of fits to bend quanta line shift from prediction routine

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HITRAN2016 line file of , H216O-H2, H218O-H2, H217O-H2 with MCRB calculated half-widths, line shifts, and their temperature dependence
Available is a read-me.txt file, the line file made from HITRAN2016 with N2 as the broadening gas

  read_me_H2O-N2.txt

  HITRAN2016 line file for H2O-N2



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Databases of Measured Half-widths of H216O broadened by H2
Available are the database files, a FORTRAN code explaining the format of the file,

FORTRAN code explaining database format -----

  read_H2O-H2_dBf.for

Bibliography of references (MSWord file) -----
  Bibliography for half-widths and line shifts

Database for H2O-H2 -----
  Database for H2O-H2

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Manuscript describing the work is Line shape parameters of air-broadened water vapor transitions in the ν1 and ν3 spectral region by V. Malathy Devi, Robert R. Gamache, Bastien Vispoel, Candice L. Renaud, D. Chris Benner, Mary Ann H. Smith, Thomas A. Blake, Robert L. Sams /B>

Abstract:
A Bruker IFS-120HR Fourier transform spectrometer located at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington was used to record a series of spectra of pure H2O and air-broadened H2O in the regions of the ν1 and ν3 bands (3450-4000 cm-1) at different pressures, temperatures and volume mixing ratios of H2O in air. 18 high-resolution, high signal-to-noise (S/N) ratio absorption spectra were recorded at T = 268, 296 and 353 K using two temperature-controlled absorption cells with path lengths of 9.906(1) and 19.95(1) cm. The resolution of the spectra recorded with the 9.906 cm and 19.95 cm absorption cells was 0.006 and 0.008 cm-1, respectively. A multispectrum nonlinear least squares fitting technique was employed to fit all the eighteen spectra simultaneously to retrieve 313 accurate line positions, 315 intensities, 229 Lorentz air-broadened half-width and 213 air-shift coefficients and their temperature dependences (136 for air-broadened width and 128 for air-shift coefficients, respectively). Room temperature self-broadened half-width coefficients for 209 transitions and self-shift coefficients for 106 transitions were also measured. Line mixing coefficients were experimentally determined for isolated sets of 10 transition pairs for H2O-air and 8 transition pairs for H2O-H2O using the off-diagonal relaxation matrix element formalism, and 85 quadratic speed dependence parameters were measured. Modified Complex Robert-Bonamy (MCRB) calculations of self-, and air-broadened (from N2- and O2-broadening) half-width and air-shift coefficients, and temperature dependence exponents of air-broadened half-width coefficients are made. The measurements and calculations are compared with each other and with similar parameters reported in the literature.

  preprint of manuscript CLICK HERE

  database of half-widths and line shifts for unique rotational transitions from 1100 - 4100 cm-1. Note calculations were made as ν2 band transitions CLICK HERE

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The 2017 versions of the Total Internal Partition Sum (TIPS) codes. Available are a stand-alone FRORTRAN code to recall the TIPS (TIPS_2017_v1p0.for), a subroutine version to add to your codes (BD_TIPS_2017_v1p0.for), and a python version to recall the value of the TIPS (TIPS_2017_v1p0.py and associated dictionaries)/B>

Abstract:
Total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres. Molecules 1 to 50 are taken from the HITRAN2016 list, and, in some cases, additional isotopologues are considered for some of the molecules. Molecules 51-53 are C3H4, CH3, and CS2, respectively. TIPS are not reported for the O atom and CF4; thus, while there are 53 species in the list, data are reported for 51 molecules. The TIPS are determined by various methods from 1 K to a Tmax that ensures the TIPS reported have converged. These data are provided with HITRAN2016 and a new version of the TIPS code is available in both FORTRAN and python languages..

  TIPS 2017 paper CLICK HERE

  Table of the partition sums for 166 isotopologues of the 51 molecules considered in this work (Supplemental file from the paper) CLICK HERE

  A compressed (.zip) file containing the needed codes to build the stand-alone FORTRAN code to report the TIPS for 166 isotopologues of 51 molecules important in planetary atmospheres CLICK HERE

  A compressed (.zip) file containing the needed codes to build the subroutine version of the FORTRAN code to report the TIPS for 166 isotopologues of 51 molecules important in planetary atmospheres CLICK HERE

  A compressed (.zip) file containing the source code and the files for the directory of the python dictionaries. The uncompressed folder must be in the same directory as TIPS_2017_v1p0.py The python code reports the TIPS for 166 isotopologues of 51 molecules important in planetary atmospheres CLICK HERE

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A spectral line list for water isotopologues in the 1100-4100 cm-1 region for application to CO2-rich planetary atmospheres

Abstract:
A line list of transitions for seven isotopologues of water vapor in the 1100 to 4100 wavenumber range has been constructed for application to atmospheres rich in CO2. The quantum transitions for H216O, H218O, H217O, HD16O, HD18O, and HD17O are from the 2012 HITRAN database [JQSRT 130 (2013) 4] and those for D216O are from the ab initio line list of Shirin et al. [JQSRT 109 (2008) 549]. The database was constructed using the best available measured parameters and augmented with theoretical calculations. The half-width, γ, its temperature dependence, n, and the line shift, δ, are for CO2 as the colliding partner or self-collisions and are determined using the Modified Complex Robert-Bonamy (MCRB) theory. The resulting line list contains 282557 transitions and is available, in the HITRAN 2012 format, from the corresponding author or from the supplemental information of the journal.

  Database of H2O isotopologues broadened by CO2 for application to the Martian atmosphere (45.5 MB) HERE

  Compressed (.zip) database of H2O isotopologues broadened by CO2 for application to the Martian atmosphere (10 MB) HERE

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The accurate prediction of CO2 half-widths and line shifts

Abstract:
The vibrational dependence of CO2 half-widths and line shifts are given by a modification of the model proposed by Gamache and Hartmann [R. Gamache and J.-M. Hartmann, J. Quant. Spectrosc. Radiat. Transfer 83, 119 (2004)]. This model allows the half-widths and line shifts for a ro-vibrational transition to be expressed in terms of the number of vibrational quanta exchanged in the transition raised to a power and a reference ro-vibrational transition. Calculations were made for 24 bands for lower rotational quantum numbers from 0 to 160 for N2-, O2-, air-, and self-collisions with CO2. These data were extrapolated to J''=200 to accommodate several databases. Comparison of the CRB calculations with measurement give very high confidence in the data. In the model a Quantum Coordinate is defined by (c1 |Delta ν1| + c2 |Delta ν2| + c3 |Delta ν3|)p. The power p is adjusted and a linear least-squares fit to the data by the model expression is made. The procedure is iterated on the correlation coefficient, R, until [|R|-1] is less than a threshold. The results demonstrate the appropriateness of the model. The model allows the determination of the slope and intercept as a function of rotational transition, broadening gas, and temperature. From these fit data, the half-width, line shift, and the temperature dependence of the half-width can be estimated for any ro-vibrational transition, allowing spectroscopic CO2 databases to have complete information for the line shape parameters.

If you would like these data added to a CO2 database please contact Robert_Gamache@uml.edu and we will be happy to add the data for you.

Details are provided in the paper: Robert. R. Gamache, Julien Lamouroux, "Predicting accurate line shape parameters for CO2 transitions," in press J. Quant. Spectrosc. Radiat. Transfer, Download preprint of paper HERE

Plots of the half-width analysis in eps format
Fits of Eq. (5a) of the paper (see above) to the data from the 24 bands studied for CO2-N2 half widths
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5a) of the paper (see above) to the data from the 24 bands studied for CO2-O2 half widths
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5a) of the paper (see above) to the data from the 24 bands studied for CO2-air half widths
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5a) of the paper (see above) to the data from the 24 bands studied for CO2-CO2 half widths
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Plots of the line shift analysis in eps format
Fits of Eq. (5b) of the paper (see above) to the data from the 24 bands studied for CO2-N2 line shifts
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5b) of the paper (see above) to the data from the 24 bands studied for CO2-O2 line shifts
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5b) of the paper (see above) to the data from the 24 bands studied for CO2-air line shifts
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

Fits of Eq. (5b) of the paper (see above) to the data from the 24 bands studied for CO2-CO2 line shifts
  fits at 125 K HERE
  fits at 150 K HERE
  fits at 200 K HERE
  fits at 250 K HERE
  fits at 296 K HERE
  fits at 350 K HERE
  fits at 500 K HERE
  fits at 700 K HERE
  fits at 1000 K HERE
  fits at 1500 K HERE
  fits at 2000 K HERE
  zip file for fits at all temperatures HERE

COMPARISON OF PREDICTED DATA WITH CRB DATA
The accuracy of the predictions is very good. Below are zip files comparing the original CRB calculations with the predicted values for the 11 temperatures of the study for each perturber for each of the bands (24) studied.

  zip file for differences CO2-N2 HERE

  zip file for differences CO2-O2 HERE

  zip file for differences CO2-air HERE

  zip file for differences CO2-CO2 HERE

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Half-width, line shift, and temperature dependence of the half-width for the CO2-N2 collision system via Complex Robert Bonamy calculations..

Abstract:
Calculations of the half-width, its temperature dependence, and the line shift are made for the rotational states J=0 to 120 for two of the Fermi-tetrad bands (30012 <— 00001 and 30013 <— 00001) of CO2 perturbed by N2. The calculations employ the semi-classical complex Robert-Bonamy method with no ad hoc scaling, J-dependent or otherwise, and an intermolecular potential (IP) comprised of an electrostatic part, an atom-atom part, and an isotropic London dispersion part. The averaging over the impact parameter b and relative speed v are explicitly carried out. Many interesting features about CO2 as the radiating molecule are elucidated. Effects of the trajectory model, the order of the expansion of the atom-atom component of the potential, and the inclusion of the imaginary terms are studied. It is shown that the results are very sensitive to the intermolecular potential. The final IP parameters give results that demonstrate excellent agreement with measurement for the three line shape parameters studied in this work.
Details are provided in the paper: Robert. R. Gamache, Julien Lamouroux, Anne Laraia, Jean-Michel Hartmann, Christian Boulet, Semiclassical calculations of half-widths and line shifts for transitions in the 30012 <— 00001 and 30013 <— 00001 bands of CO2. I: collisions with N2, J. Quant. Spectrosc. Radiat. Transfer, 113, 976-990, 2012. DOI: 10.1016/j.jqsrt.2012.02.014   Download preprint of paper HERE

  database of CO2-N2 30012 <-- 00001 band calculations HERE

  database of CO2-N2 30013 <-- 00001 band calculations HERE

  Examples of sensitivity of results to parameters of the potential surface HERE

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Half-width, line shift, and temperature dependence of the half-width for the CO2-O2 and CO2-air collision system via Complex Robert Bonamy calculations..

Abstract:
The complex Robert-Bonamy (CRB) formalism was used to calculate the half-width, its temperature dependence, and the line shift for CO2 for transitions in the 30012 <— 00001 and 30013 <— 00001 bands with O2 as the perturbing gas. The calculations were done for rotational quantum numbers from J=0 to J=120 with no ad hoc scaling of the line shape equations. The intermolecular potential parameters are adjusted on accurate experimental measurements of the half-widths, its temperature dependence, and the pressure-induced line shifts so that a single intermolecular potential reproduces all three parameters. Using the results of this work and previous results for N2-broadening, air-broadening line shape parameters were also determined. The comparison of the CRB calculations with the experimental data available in the literature for the three line shape coefficients demonstrates the quality of the present calculations for the both bands under study.
Details are provided in the paper: Julien Lamouroux, Robert. R. Gamache, Anne Laraia, Jean-Michel Hartmann, Christian Boulet, “Semiclassical calculations of half-widths and line shifts for transitions in the 30012 <— 00001 and 30013 <— 00001 bands of CO2 II: collisions with O2 and Air,” J. Quant. Spectrosc. Radiat. Transfer, 113, 991-1003, 2012. DOI: 10.1016/j.jqsrt.2012.02.015   Download preprint of paper HERE

  database of CO2-O2 30012 <-- 00001 band calculations HERE

  database of CO2-O2 30013 <-- 00001 band calculations HERE

  database of CO2-air 30012 <-- 00001 band calculations HERE

  database of CO2-air 30013 <-- 00001 band calculations HERE

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Half-width, line shift, and temperature dependence of the half-width for the CO2-CO2 collision system via Complex Robert Bonamy calculations..

ABSTRACT:
This paper is the third in a series devoted to accurate semi-empirical calculations of pressure-broadened half-widths, pressure-induced line shifts, and the temperature dependence of the half-widths of carbon dioxide. In this work complex Robert-Bonamy (CRB) calculations were made for transitions in two of the Fermi-tetrad bands for self-collisions, i.e. the CO2-CO2 system. The intermolecular potential (IP) was adjusted to match measurements of the half-width, its temperature dependence, and the line shift. It is shown that small changes in the parameters describing the IP lead to noticeable changes in the line shape parameters and that it is possible to find a set of IP parameters, which, when used in the CRB formalism, yield half-widths, their temperature dependence, and line shifts in excellent agreement with measurement. This work demonstrates that this agreement can be obtained if the atom-atom potential is expanded to high order and rank (here 20 4 4) and the real and imaginary (S1 and Im(S2)) components are retained, and the determination of the trajectories is made by solving Hamilton’s equations. It was found that the temperature dependence of the half-width is sensitive to the range of temperatures used in the fit and that the vibrational dependence of the line shape parameters for these two bands is very small. Databases of the half-width, its temperature dependence, and the line shift for the atmospheres of Venus (296-700 K fit range for the temperature exponents of the half-widths) and Mars (125-296 K fit range for the temperature exponents of the half-widths) are provided. The calculations are compared with the measured data for the bands under study.
Details are provided in the paper: Julien Lamouroux, Robert. R. Gamache, Anne Laraia, Jean-Michel Hartmann, Christian Boulet, Semiclassical calculations of half-widths and line shifts for transitions in the 30012 <— 00001 and 30013 <— 00001 bands of CO2 III: Self collisions, J. Quant. Spectrosc. Radiat. Transfer, 113, 1536-1546, 2012. DOI: 10.1016/j.jqsrt.2012.03.035   Download preprint of paper HERE

  database of CO2-O2 30012 <-- 00001 band calculations for applications to the atmosphere of Mars HERE

  database of CO2-O2 30013 <-- 00001 band calculations for applications to the atmosphere of Mars HERE

  database of CO2-air 30012 <-- 00001 band calculations for applications to the atmosphere of Venus HERE

  database of CO2-air 30013 <-- 00001 band calculations for applications to the atmosphere of Venus HERE

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TIPS to complete isotopologues in HITRAN2008 and for molecules of astrophysical interest.

Total internal partition sums are determined from 65 to 3010 K for 13C18O2, 13C18O17O, 12CH3D, 13CH3D, H12C12CD, 13C12CH6, 12CH379Br, 12CH381Br, 12CF4, H12C12C12C12CH, H12C12C12C14N, H12C12C13C14N, H12C13C12C14N, H13C12C12C14N, H12C12C12C15N, D12C12C12C14N, 14N12C12C14N, 15N12C12C15N, 12C32S, 12C33S, 12C34S, 13C32S, H2, HD, 32S16O, 32S18O, 34S16O, 12C3H4, 12CH3, 12C32S2, 32S12C34S, 13C32S2, and 32S12C33S. These calculations complete the partition sum data needed for additional isotopologues in HITRAN2008 and also extend the partition sums to molecules of astrophysical interest. These data, at 25 K steps, are incorporated into a FORTRAN code (TIPS_2011.for) that can be used to rapidly generate the data at any temperature in the range 70 to 3000 K.
  Download TIPS_2011_V1p0.for HERE

Details are provided in the paper: Anne L. Laraia, Robert R. Gamache, Julien Lamouroux, Iouli E. Gordon, and Laurence S. Rothman, Total Internal Partition Sums to Support Planetary Remote Sensing, Icarus 215, 391- 400, 2011. DOI: 10.1016/j.icarus.2011.06.004

  Download preprint of paper HERE

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CO2 line mixing database and software
Below one can downlaod the 2010 HITRAN CO2 database with line mixing included and codes to calculate the absorption coefficient including line mixing according to the model of Niro et al. (J Quant Spectrosc Radiat Transfer 88, 483-98, 2004 and J Quant Spectrosc Radiat Transfer 95, 469-81, 2005). The file is compressed (.zip foprmat) and is 39.5 MB. Included are instructions (readme.doc), the data (folder data_new) and the software (folder software), and the publication explaining the work (Lamouroux et al. J Quant Spectrosc Radiat Transfer 111 (2010) 2321-2331).
  Download CO2 line mixing data and software HERE

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Database of calculated half-widths for the n5 band of HNO3
Available are half-widths and their temperature dependence for half-widths for transitions in the n5 band of HNO3. The data were calculated using the Complex Robert-Bonamy formalism. For details of the calculations see A. Laraia, R. R. Gamache, J.-M. Hartmann, A. Perrin , L. Gomez, "Theoretical Calculations of N2-broadened Half-Widths of n5 Transitions of HNO3," in Press J. Quant. Spectrosc. Radiat. Transfer, 2008. preprint PDF or JQSRT archive
You can download the file and a code to read the file.
  Database for HNO3-N2
  Code to read HNO3 Format file

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Total Internal Partition Sums for molecular species on HITRAN: TIPS_2003:
There are two codes and a number of include files in the file TIPS_2003.zip. One is the stand-alone-code, TIPS_2003.FOR and the other is a subroutine, BD_TIPS_2003.FOR that can be added or linked to your codes. The code allows the calculation of the Total internal partition sums for (TIPS) for all molecular species in the 2000 HITRAN database. In addition, the TIPS for 13 other isotopomers/isotopologues of ozone and carbon dioxide are presented. The calculations consider the temperature range 70-3000 K to be applicable to a variety of remote sensing needs. The work is described in a paper in the Journal of Quantitative Spectroscopy & Radiative Transfer 82(2003)401412 -(HITRAN special edition).

A preprint can be obtained here. ----- Preprint of JQSRT paper
The work is more fully described in a scientific report which can be downloaded here. ----- SCIENTIFIC REPORT
Convergence plot figures which accompany the scientific report can be downloaded here. ----- Convergence plots


The codes are written in FORTRAN/90 and can be downloaded here ----- TIPS_2008 codes

Unzip contents into a folder and compile TIPS_2008.for in the folder with the other codes.

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Databases of Measured Half-widths of H216O broadened by N2, O2. air, and H2O,
Available are the database files, a FORTRAN code explaining the format of the files, plots of comparisons of the measured half-widths for pairs of measurements and 3 or more measurements of vibration-rotation lines, Note the .zip files contain many plots, the number is given near the download name.

FORTRAN code explaining database format -----

  Read_2003_Format.for

Bibliography of references (MSWord file) -----
  Bibliography for half-widths and line shifts

Files available for H216O-N2 -----
  Database for H216O-N2

  Plots in .GIF format comparing measurements can be obtained here -----

    Pairs of measurements: 420 plots
    Three or more measurements: 83 plots



Files available for H216O-O2 -----

  Database for H216O-O2

  Plots in .GIF format comparing measurements can be obtained here -----

    Pairs of measurements: 14 plots
    Three or more measurements: 8 plots

    Pairs of measurements(15 plots) and three or more measurements(3 plots)



Files available for H216O-air -----
  Database for H216O-air

  Plots in .GIF format comparing measurements can be obtained here -----

    Pairs of measurements: set 1 - 1000 plots
    Pairs of measurements: set 2 - 1000 plots
    Pairs of measurements: set 3 - 818 plots
    Three or more measurements: 696 plots-



Files available for H216O-H216O -----
  Database for H216O-H216O

  Plots in .GIF format comparing measurements can be obtained here -----
    Pairs of measurements: 409 plots
    Three or more measurements: 31 plots



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Comparison of Measured and Calculated Half-widths of H216O broadened by N2, O2, air, and H2.
Available are the CRB data files in the database format (see above) and plots of comparison of measured half-widths with calculated values using the Comnplex Robert-Bonamy formalism for individual vibration-rotation transitions in the region from 563 to 3125 cm-1. Note, the N2-broadening calculations use an intermolecular potential for which the atom-atom constants were adjusted to a number of measurements as described in Robert. R. Gamache and Jean-Michel Hartmann, "Collisional parameters of H2O lines: effects of vibration," J. Quant. Spectrosc. Radiat. Transfer, 83, 119-147 (2004).
Plots of comparisons for pairs (calculation and 1 measurement) and 2 or more measurements compared with calculation are presented, Note the .zip files contain many plots, the number is given near the download name.

Files available for H216O-N2 -----
  CRB Database for H216O-N2

  Plots in .GIF format comparing measurements and CRB theory -----

    One measurement and CRB datum: 257 plots
    Two or more measurements and CRB datum: 182 plots



Files available for H216O-O2 -----
  CRB Database for H216O-O2

  Plots in .GIF format comparing measurements can be obtained here -----

    Two or more measurements and CRB datum: 12 plots



Files available for H216O-air -----
  CRB Database for H216O-air

  Plots in .GIF format comparing measurements can be obtained here -----

    One measurement and CRB datum: 13
    Two or more measurements and CRB datum: 612 plots



Files available for H216O-H216O -----
  CRB Database for H216O-H216O

  Plots in .GIF format comparing measurements can be obtained here -----

    One or more measurements and CRB datum: 1207 plots



  Plots in .GIF format comparing measurements with calculations using an earlier intermolecular potential are given here-----



Plots for H216O-N2 -----
    One measurement and CRB datum: 726 plots
    Two or more measurements and CRB datum: 179 plots



Files for H216O-O2 -----
    One measurement and CRB datum: 350 plots
    Two or more measurements and CRB datum: 12 plots



Plots for H216O-air -----
    One measurement and CRB datum: 403
    Two or more measurements and CRB datum: 607 plots



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Database of air-broadened half-widths and line shifts for methane transitions in the ν3 band in the 2726 to 3200 cm-1 region
Available are the CRB data files in the CH4 database format for half-widths and line shifts for methane transitions in the ν3 band. The calculations use the mean-relative thermal velocity approximation to the Comnplex Robert-Bonamy formalism for A and F species transitions in the 2726 to 3200 cm-1 region .

Files available for CH4-air -----
  CRB Database for CH4-air

Files available for CH4-N2 -----
  CRB Database for CH4-N2

Files available for CH4-O2 -----
  CRB Database for CH4-O2



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Half-widths of H216O, H218O, H217O, HDO, D2O: Complex Robert-Bonamy calculations and a comparison with measurement.


Preprints of the journal articles can be obtained here -----
Robert. R. Gamache and Jonathan Fischer , "Half-widths of H216O, H218O, H217O, HD16O, and D216O: I Comparison between Isotopomers," J. Quant. Spectrosc. Radiat. Transfer 78, 289-304 (2003).


Robert. R. Gamache and Jonathan Fischer , "Half-widths of H216O, H218O, H217O, HD16O, and D216O: II Comparison with Measurements," J. Quant. Spectrosc. Radiat. Transfer 78, 305-318 (2003).



Results of the CRB calculations can be obtained here -----
H2O broadened by N2   OR   H2O broadened by O2

Plots in .GIF format comparing the CRB calculations with the measurements and bibliography can be obtained here ----- Isotopologue_plots.zip



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Total Internal Partition Sums for non-local thermodynamic equilibrium (NLTE) applications: PS_NLTE.FOR
The code calculates internal partition functions for nine molecules, which are abundant in the terrestrial atmosphere and are important in non-local thermodynamic equilibrium (NLTE) processes. Calculations are performed for the most abundant isotopomer and for several molecules for lesser abundant isotopomers as well. The temperature range considered in the study is for applications in the terrestrial atmosphere: from 100 to 450 K. The molecules considered here are:
  • H2O
  • CO2
  • O3
  • N2O
  • CO
  • CH4
  • NO
  • NO2
  • OH
A preprint can be obtained here. ----- Jonathan Fischer and Robert R. Gamache, "Partition Sums for Non-Local Thermodynamic Equilibrium Applications," J. Quant. Spectrosc. Radiat. Transfer 74, 273-284 (2002).

The code is written in FORTRAN/90 and can be downloaded here (code and INCLUDE files) ----- PS_NLTE.FOR code



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Total Internal Partition Sums for molecules of astrophysical interest: NIMS.FOR
The code calculates the total internal partition sums (TIPS) for several molecules, which are abundant in non-terrestrial planetary atmospheres. For all molecules, calculations are performed for the most abundant isotopic species. Partition sums for lesser abundant isotopomers of several molecules are determined as well. The calculations are made for temperatures between 70 and 300K. The molecules considered here are
  • Cyanoacetylene (HC3N)
  • Dicyanogen (C2N2)
  • Diacetylene ((Butadiyne), 12C4H2)
  • Germane (74GeH4)
  • Propane (C3H8)
A preprint can be obtained here. ----- Jonathan Fischer and Robert R. Gamache, "Total Internal Partition Sums for Molecules of Astrophysical Interest," J. Quant. Spectrosc. Radiat. Transfer 74, 263-273 (2001).

The code is written in FORTRAN/90 and can be downloaded here ----- NIMS.FOR code

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Database of CO2-broadening of H2O in the 200-900 cm-1 region
Available is a CRB data file in the database format (see above) half-widths and line shifts for CO2-broadening of H2O for transitions in the rotation band in the 200-900 cm-1 region. This work is published in the Journal of Molecular Spectroscopy. Click for a reprint of CO2-broadened water in the pure rotation and ν2 fundamental regions, L.R. Brown, C.M. Humphrey, R.R. Gamache, J. Mol. Spectrsc. 246,1-21, 2007.

Files available for H2O-CO2 -----
  CRB Database for H2O-CO2

  FORTRAN codes to add CO2 -broadened half-widths to HITRAN format water files



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