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

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