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27 results for “potential energy surfaces”
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 (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.</p> <ol> <li>Ames-0 and Ames-1 PES subroutine & 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 <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.</li> <li> Ames-1 DMS subroutine & coefficient files, and <em>ab initio</em> data;</li> <li> 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</li> <li> 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. </li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, <a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a> </li> </ol> <p>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; ...)</p> <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> <p><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>.</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><sub>max</sub> (cm<sup>-1</sup>)</p> </td> <td> <p><em>S</em><sub>296K</sub><sup>max</sup></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<sup>*</sup></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<sup>*</sup></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<sup>*</sup></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<sup>*</sup></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<sup>*</sup></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<sup>*</sup></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>
Oxydation of the chromophore group in Venus66azF. Structures at minima on the potential energy surface.
<p>Minima on the potential energy surface obtained at the QM(PBE0-D3/6-31G*)/MM(AMBER) level.</p> <p>Th reaction path is REAC ->INT1 -> INT2 -> PROD</p>
Potential energy surfaces and rovibrational line lists for thioformyl cyanide
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioformyl cyanide (HCSCN) and its fully deuterated isotopologue. Rovibrational line list (ASCII) for HCSCN obtained from RVCI calculations. Data refer to the publication <em>Thioformyl cyanide, HC(S)CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds </em>(http://dx.doi.org/10.1080/00268976.2023.2262059)<em>.</em></p>
Potential energy surfaces for HCCNCS and DCCNCS
<p>Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for HCCNCS AND DCCNCS. The expansion point of these surfaces is the 2nd order transition state of the linear structure. Vibrational structure calculations based on these surfaces are reported in "A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential" (https://doi.org/10.1016/j.jms.2022.111626).</p>
Potential energy surfaces for aminoborane and its isotopologues
<p>Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for aminoborane, H2NBH2, and its isotopologues. Vibrational structure calculations based on these surfaces are reported in "Quantum chemical rovibrational analysis of aminoborane and its isotopologues" (<a href="https://doi.org/10.1002/jcc.26893">https://doi.org/10.1002/jcc.26893).</a></p>
Potential energy surface for methanimine
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy expanded in terms of normal coordinates of methanimine. Data refer to the publication <em>VSCF/VCI theory based on the Podolsky Hamiltonian</em> (https://doi.org/10.1063/5.0213401).<em><br></em></p>
Data associated with the study titled "Tailored anharmonic potential energy surfaces for infrared signatures"
<p><br>This repository contains the files for the computational study on "Tailored anharmonic potential energy surfaces for infrared signatures". The repository is organised into different folders as described below: </p> <p><br>================================================================<br>catechol <br>================================================================</p> <p>=============<br>1_opt: This folder contains the optimized xyz structure of catechol (B2PLYP-D3/aug-cc-pVTZ) <br>=============</p> <p>=============<br>2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level. </p> <p>/fc: refers to FALCON generated coordinates.</p> <p>/fc/full: refers to PES and DMS in the hl, ll, ml for the vibrational space with 36 FALCON coordinates. </p> <p>/fc/red: refers to PES and DMS in the hl, ll and ml for the reduced vibrational spaces of 2-mode, 6-mode and 12-modes generated with the FALCON growing scheme. </p> <p>/nc: refers to PES and DMS in the hl, ll, ml on normal modes of catechol. <br>============= </p> <p><br>===============================================================<br>uracil<br>===============================================================</p> <p>=============<br>1_opt: This folder contains the optimized xyz structure of uracil (B2PLYP-D3/aug-cc-pVTZ)<br>=============</p> <p>=============<br>2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level.</p> <p>/fc: refers to PES and DMS generated of created vibrational subspaces with the FALCON growing scheme.</p> <p>/nc/full: refers to PES and DMS in the HL, LL and ML with all normal coordinates.</p> <p>/nc/red/: refers to PES and DMS in the HL and LL for a selected number of normal coordinates.<br>=============</p> <p> </p> <p>==============================================================<br>falcon<br>==============================================================</p> <p>Input and output files for the generation of all FALCON coordinates in this work. </p>
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