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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

<p>First generation data product and IR line lists for Nitrous Oxide (N₂O),&nbsp;including an isotopologue-independent <em>ab initio</em> PES of Nitrous Oxide refined with selected HITRAN energy levels below 7000 cm^-1 and experimental <em>G</em>_V 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^-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 &quot;natural&quot; list with terrestrial abundances.&nbsp; This&nbsp;project is funded by NASA&nbsp;Grant&nbsp;18-APRA18-0013 through&nbsp;NASA/SETI Institute Co-operative Agreement 80NSSC20K1358.&nbsp; See&nbsp;https://huang.seti.org/N2O/n2o.html&nbsp;for data format and abundance information.</p> <ol> <li>Ames-0 and Ames-1 PES subroutine &amp; coefficient files, and PES refinement related files including reference energy level list and refinement output.</li> <li><em>J</em>=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.</li> <li>&nbsp;Ames-1 DMS subroutine &amp; coefficient files, and <em>ab initio</em> data;</li> <li>&nbsp;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</li> <li>&nbsp;A &quot;natural&quot; 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.&nbsp;</li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC,&nbsp;<a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a> &nbsp;</li> </ol> <p>Line List Data Format: (N₂O is the 4^th molecules in HITRAN, we use 40+iso#, e.g., 41 - 446; 42 - 456; 43 - 546; 44 - 448; 45 - 447; ...)</p> <pre>iso wavenumber S(Ames-2021) A21(Ames-2021) E&quot;(Ames-1) vtet_qn&#39; vtet_qn&quot; JPS&#39; #root&#39; JPS&quot; #root&quot; J&#39; J&quot; 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> <p><strong>Table 1</strong>. Abundances and number of IR lines of 12 N₂O isotopologues in the Ames-296K <em>natural</em> IR line list for N₂O up to 15,000 cm^-1 and intensity down to 10^-31 cm/molecule.&nbsp; Their wavenumber range <em>f</em>_max (in cm^-1), intensity max <em>S</em>_296K^max, and intensity sum are also included for each isotopologue. Intensities are scaled by corresponding abundances, in cm^-1/molecule.cm^-2.</p> <table align="center"> <tbody> <tr> <td> <p>#</p> </td> <td> <p>Iso</p> </td> <td> <p>Abundance</p> </td> <td> <p><em>#lines</em></p> </td> <td> <p><em>f</em>_max (cm^-1)</p> </td> <td> <p><em>S</em>_296K^max</p> </td> <td> <p>Intensity Sum</p> </td> </tr> <tr> <td> <p>1</p> </td> <td> <p>446</p> </td> <td> <p>0.990333</p> </td> <td> <p>1387178</p> </td> <td> <p>15000</p> </td> <td> <p>1.0217E-18</p> </td> <td> <p>7.2848E-17</p> </td> </tr> <tr> <td> <p>2</p> </td> <td> <p>456</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>375607</p> </td> <td> <p>14896</p> </td> <td> <p>3.5696E-21</p> </td> <td> <p>2.5816E-19</p> </td> </tr> <tr> <td> <p>3</p> </td> <td> <p>546</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>411253</p> </td> <td> <p>14970</p> </td> <td> <p>3.7098E-21</p> </td> <td> <p>2.6639E-19</p> </td> </tr> <tr> <td> <p>4</p> </td> <td> <p>448</p> </td> <td> <p>1.98582E-3</p> </td> <td> <p>377008</p> </td> <td> <p>14875</p> </td> <td> <p>1.8990E-21</p> </td> <td> <p>1.4206E-19</p> </td> </tr> <tr> <td> <p>5</p> </td> <td> <p>447</p> </td> <td> <p>3.69280E-4</p> </td> <td> <p>238697</p> </td> <td> <p>13964</p> </td> <td> <p>3.6668E-22</p> </td> <td> <p>2.6767E-20</p> </td> </tr> <tr> <td> <p>6</p> </td> <td> <p>556</p> </td> <td> <p>1.33858E-5</p> </td> <td> <p>93754</p> </td> <td> <p>11640</p> </td> <td> <p>1.2867E-23</p> </td> <td> <p>9.3609E-22</p> </td> </tr> <tr> <td> <p>7</p> </td> <td> <p>548^*</p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>93609</p> </td> <td> <p>10681</p> </td> <td> <p>6.8881E-24</p> </td> <td> <p>5.1939E-22</p> </td> </tr> <tr> <td> <p>8</p> </td> <td> <p>458^*</p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>86397</p> </td> <td> <p>10578</p> </td> <td> <p>6.5998E-24</p> </td> <td> <p>4.9864E-22</p> </td> </tr> <tr> <td> <p>9</p> </td> <td> <p>547^*</p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>55324</p> </td> <td> <p>9065</p> </td> <td> <p>1.3299E-24</p> </td> <td> <p>9.7874E-23</p> </td> </tr> <tr> <td> <p>10</p> </td> <td> <p>457^*</p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>50539</p> </td> <td> <p>8804</p> </td> <td> <p>1.2718E-24</p> </td> <td> <p>9.4017E-23</p> </td> </tr> <tr> <td> <p>11</p> </td> <td> <p>558^*</p> </td> <td> <p>2.68412E-8</p> </td> <td> <p>15761</p> </td> <td> <p>6373</p> </td> <td> <p>2.3969E-26</p> </td> <td> <p>1.8219E-24</p> </td> </tr> <tr> <td> <p>12</p> </td> <td> <p>557^*</p> </td> <td> <p>4.99134E-9</p> </td> <td> <p>8498</p> </td> <td> <p>4964</p> </td> <td> <p>4.6171E-27</p> </td> <td> <p>3.4327E-25</p> </td> </tr> </tbody> </table>