DOI: 10.5281/zenodo.7888193
title: Highly Accurate Potential Energy Surface and Dipole Moment Surface for Nitrous Oxide and Ames-296K Infrared Line Lists for 14N216O and Minor Isotopologues

description: First generation data product and IR line lists for Nitrous Oxide (N<sub>2</sub>O), including an isotopologue-independent <em>ab initio</em> PES of Nitrous Oxide refined with selected HITRAN energy levels below 7000 cm<sup>-1</sup> and experimental <em>G</em><sub>V</sub> at higher energies, an <em>ab initio </em>DMS fitted with CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles computed up to 20,000 cm<sup>-1</sup> above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 12 N<sub>2</sub>O isotopologues of <sup>14/15</sup>N and <sup>16/17/18</sup>O, 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. <em>J</em>=0-150 energy level lists of <sup>14</sup>N<sub>2</sub><sup>16</sup>O 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 <em>ab initio</em> data; Ames-296K IR line lists for <sup>14</sup>N<sub>2</sub><sup>16</sup>O 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 N<sub>2</sub>O, 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: (N<sub>2</sub>O is the 4<sup>th</sup> molecules in HITRAN, we use 40+iso#, e.g., 41 - 446; 42 - 456; 43 - 546; 44 - 448; 45 - 447; ...) <pre>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 </pre> <strong>Table 1</strong>. Abundances and number of IR lines of 12 N<sub>2</sub>O isotopologues in the Ames-296K <em>natural</em> IR line list for N<sub>2</sub>O up to 15,000 cm<sup>-1</sup> and intensity down to 10<sup>-31</sup> cm/molecule. Their wavenumber range <em>f</em><sub>max</sub> (in cm<sup>-1</sup>), intensity max <em>S</em><sub>296K</sub><sup>max</sup>, and intensity sum are also included for each isotopologue. Intensities are scaled by corresponding abundances, in cm<sup>-1</sup>/molecule.cm<sup>-2</sup>. # Iso Abundance <em>#lines</em> <em>f</em><sub>max</sub> (cm<sup>-1</sup>) <em>S</em><sub>296K</sub><sup>max</sup> 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<sup>*</sup> 7.30080E-6 93609 10681 6.8881E-24 5.1939E-22 8 458<sup>*</sup> 7.30080E-6 86397 10578 6.5998E-24 4.9864E-22 9 547<sup>*</sup> 1.35765E-6 55324 9065 1.3299E-24 9.7874E-23 10 457<sup>*</sup> 1.35765E-6 50539 8804 1.2718E-24 9.4017E-23 11 558<sup>*</sup> 2.68412E-8 15761 6373 2.3969E-26 1.8219E-24 12 557<sup>*</sup> 4.99134E-9 8498 4964 4.6171E-27 3.4327E-25