Ames Molecular Spectroscopic Data For Astrophysical And Atmospheric Studies

(To download: Righ-Click and Select "Save Target As...")

___________________________________________________________________________________________________________

Part 1: Reliable NH3 Rovibrational Energy Levels Computed on HSL-2 and HSL-Pre3 Potential Energy Surfaces

The HSL-Pre3 potential energy surface refinement and results acquired on HSL-Pre3 were reported in:
        Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000 cm-1
        Journal of Quantitative Spectroscopy and Radiative Transfer, Volume 113, Issue 11, July 2012, Pages 1066-1083
        Keeyoon Sung, Linda R. Brown, Xinchuan Huang, David W. Schwenke, Timothy J. Lee, Stephen L. Coy, Kevin K. Lehmann

The HSL-2 potential energy surface refinement and results are reported in
        Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections
        Xinchuan Huang, David W. Schwenke and Timothy J. Lee, J. Chem. Phys. 134, 044320 (2011); http://dx.doi.org/10.1063/1.3541351
        Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3
        Xinchuan Huang, David W. Schwenke and Timothy J. Lee, J. Chem. Phys. 134, 044321 (2011); http://dx.doi.org/10.1063/1.3541352

HSL-2 based results:
        14NH3 Levels (J=0-8,explicitly assigned up to 7000 cm-1)   and  15NH3 Levels (J=0-7,not explicitly assigned)
        Compare HSL-Pre3, HSL-2 and UCL(BYTE/HITRAN) levels: J=0-7
        Compare 14NH3 and 15NH3 levels: J=0-6 (a few bands, all based on HSL-2)

HSL-Pre3 based results:
        14NH3 Levels   and   15NH3 Levels   (J=0-10, complete, >8000 cm-1, not explicitly assigned)
        HITRAN2012 14NH3 J=0-10 line positions and energies, compare to HSL-Pre3 results  List of Agreements   List of Discrepancies
        14NH3 J=0-10 Level Comparison:  HITRAN2012 vs. HSL-Pre3

___________________________________________________________________________________________________________

Part 2: Ames-296K.reduced IR Lists For 13 CO2 Isotopologues, Based On Empirically Refined Ames-1 PES and Pure ab initio DMS-N2

The Ames-1 PES was reported in J.Chem.Phys. 136, 124311 (2012)
        An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12C16O2 infrared line list
The DMS-N2 dipole surface was reported in JQSRT 130, 134-146 (2013)
        Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm-1
Details of the Ames-296K (full and reduced) and Ames-1000K.reduced lists for 13 CO2 isotopologues are reported in JQSRT 147, 134-144 (2014).
        Reliable InfraRed Line Lists for 13 CO2 Isotopologues up to E(up)=18,000 cm-1 and 1500K, with Line Shape Parameters

Download .tgz data files (J=0-150 energy levels and transitions) from here
Use co2.f90 to create executable co2.x, run it and follow the directions. (Intel Fortran Compiler Compatible)

NOTE: The accuacy of Ames line lists also benefits from various error cancellations. Recently we have identified
a C=O stretch related potential parameter defect in previous refinement and calculations. Compared to previously release line lists,
the latest line lists on this website have small energy differences for all rovibrational energy levels and transition wavenumbers.
The energy changes could be as large as ~0.1 cm-1, especially for some high-lying rovibrational bands. When we compare the two sets
of predictions to experiments, it is true that previous lists could work better in several cases. We have been working on next Ames-2
refinements by including recent experimental data and fixing the known defect.

___________________________________________________________________________________________________________

Part 3: Ames-296K.reduced IR Lists For 5 SO2 Isotopologues, Based On Empirically Refined Ames-1/1B/Pre2 PES and Pure ab initio DMS (Updated June 18, 2016)

Ames-1 PES refinement, DMS, and Ames-296K list of main isotopologue 626 are reported in
        Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm-1
        Xinchuan Huang, David W. Schwenke and Timothy J. Lee
        J. Chem. Phys. 140 , 114311 (2014) ; http://dx.doi.org/10.1063/1.4868327

The Ames-296K (full and reduced) lists of 5 isotopologues (626, 646, 636, 666 and 828) are reported in:
        Empirical infrared line lists for five SO2 isotopologues: 32/33/34/36S16O2 and 32S18O2
        Xinchuan Huang, David W. Schwenke and Timothy J. Lee
        J. Mol. Spectroscopy, 311, 19-24 (2015) ; http://dx.doi.org/10.1016/j.jms.2015.01.010

Update:

2016-06-20
Now 626, 636, 646, 666 and 828 line lists have reasonable quantum numbers, here
(1)line list users can directly download the xxx.296K.1E-36.reduced.list.tgz
(2)rovibrational energy levels (absolute values in a.u.) can be found in allElevels.xxx.tgz
(3)the xxx.*compact.tgz files are only for users who may have interests in the compact <--> regular format transformations.

Aug.2015
Download .tgz data files (J=0-80 energy levels and transitions) from here
Use so2.f90 to create executable so2.x, run it and follow the directions. (Intel Fortran Compiler Compatible)

Coming Soon: SO2 628 and 627 line lists and improved SO2 626 line lists good for Venus atmosphere temperature

___________________________________________________________________________________________________________

Last modified on June 18, 2016, by Xinchuan Huang @ SETI / NASA Ames.

Please send questions to Xinchuan.Huang-1@nasa.gov or Xinchuan@gmail.com