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ZENODO
Dataset . 2023
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Data sources: Datacite
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ZENODO
Dataset . 2023
License: CC BY
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ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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Highly Accurate Potential Energy Surface and Dipole Moment Surface for Nitrous Oxide and Ames-296K Infrared Line Lists for 14N216O and Minor Isotopologues

Authors: Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.;

Highly Accurate Potential Energy Surface and Dipole Moment Surface for Nitrous Oxide and Ames-296K Infrared Line Lists for 14N216O and Minor Isotopologues

Abstract

First generation data product and IR line lists for Nitrous Oxide (N2O), including an isotopologue-independent ab initio PES of Nitrous Oxide refined with selected HITRAN energy levels below 7000 cm-1 and experimental GV at higher energies, an ab initio DMS fitted with CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles computed up to 20,000 cm-1 above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 12 N2O isotopologues of 14/15N and 16/17/18O, and a combination "natural" list with terrestrial abundances. This project is funded by NASA Grant 18-APRA18-0013 through NASA/SETI Institute Co-operative Agreement 80NSSC20K1358. See https://huang.seti.org/N2O/n2o.html for data format and abundance information. Ames-0 and Ames-1 PES subroutine & coefficient files, and PES refinement related files including reference energy level list and refinement output. J=0-150 energy level lists of 14N216O and 11 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 12 compressed .tgz files. Ames-1 DMS subroutine & coefficient files, and ab initio data; Ames-296K IR line lists for 14N216O and 11 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES; 12 .tgz files combined into one .zip file A "natural" Ames-296K IR line list for N2O, including transitions from all 12 isotopologues with their 296K intensities scaled by terrestrial abundances. Computed on the Ames-1 PES and DMS. ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, https://www.originlab.com/viewer/dl.aspx Line List Data Format: (N2O is the 4th molecules in HITRAN, we use 40+iso#, e.g., 41 - 446; 42 - 456; 43 - 546; 44 - 448; 45 - 447; ...) iso wavenumber S(Ames-2021) A21(Ames-2021) E"(Ames-1) vtet_qn' vtet_qn" JPS' #root' JPS" #root" J' J" wang_symmetry 43 2540.050758 2.696686E-31 2.829145E+00 4329.863425 0 0 3 1 0 0 50 2 2 109 49 1 2 24 50 49 e e Table 1. Abundances and number of IR lines of 12 N2O isotopologues in the Ames-296K natural IR line list for N2O up to 15,000 cm-1 and intensity down to 10-31 cm/molecule. Their wavenumber range fmax (in cm-1), intensity max S296Kmax, and intensity sum are also included for each isotopologue. Intensities are scaled by corresponding abundances, in cm-1/molecule.cm-2. # Iso Abundance #lines fmax (cm-1) S296Kmax Intensity Sum 1 446 0.990333 1387178 15000 1.0217E-18 7.2848E-17 2 456 3.64093E-3 375607 14896 3.5696E-21 2.5816E-19 3 546 3.64093E-3 411253 14970 3.7098E-21 2.6639E-19 4 448 1.98582E-3 377008 14875 1.8990E-21 1.4206E-19 5 447 3.69280E-4 238697 13964 3.6668E-22 2.6767E-20 6 556 1.33858E-5 93754 11640 1.2867E-23 9.3609E-22 7 548* 7.30080E-6 93609 10681 6.8881E-24 5.1939E-22 8 458* 7.30080E-6 86397 10578 6.5998E-24 4.9864E-22 9 547* 1.35765E-6 55324 9065 1.3299E-24 9.7874E-23 10 457* 1.35765E-6 50539 8804 1.2718E-24 9.4017E-23 11 558* 2.68412E-8 15761 6373 2.3969E-26 1.8219E-24 12 557* 4.99134E-9 8498 4964 4.6171E-27 3.4327E-25

Keywords

isotopologues, rovibrational IR line list, semi-empirical refinement, dipole moment surface, Nitrous Oxide, IR intensity, potential energy surface

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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Average
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