255 research outputs found
ExoMol line lists - III. An improved hot rotation-vibration line list for HCN and HNC
No full textA revised rotation-vibration line list for the combined hydrogen cyanide (HCN)/hydrogen isocyanide (HNC) system is presented. The line list uses ab initio transition intensities calculated previously and extensive data sets of recently measured experimental energy levels. The resulting line list has significantly more accurate wavelengths than previous ones for these systems. An improved value for the separation between HCN and HNC is adopted, leading to an approximately 25 per cent lower predicted thermal population of HNC as a function of temperature in the key 2000 to 3000 K region. Temperature-dependent partition functions and equilibrium constants are presented. The line lists are validated by comparison with laboratory spectra and are presented in full as supplementary data to the article and at www.exomol.com
High accuracy potential energy surface, dipole moment surface, rovibrational energies and line list calculations for 14NH3
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Previous issue date: 6We present a new spectroscopic potential energy surface (PES) for NH, produced by refining a high accuracy textit{ab initio} PESfootnote{Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, textit{J. Mol. Spec.}, 327 (2016) 21-30} to experimental energy levels taken predominantly from MARVELfootnote{Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, textit{J. Quant. Spectrosc. Rad. Trans.}, 161 (2015) 117-130}. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm and 0.059 under 7200 cm. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm region and previously unassigned lines in HITRAN in the 6000-7000 cm region
Room temperature line lists for CO2 isotopologues with AB initio computed intensities
No full textWe report 13 room temperature line lists for all major CO isotopologues, covering
0-8000 \wn. These line lists are a response to
the need for line intensities of high, preferably sub-percent, accuracy
by remote sensing experiments.
Our scheme encompasses nuclear motion calculations supported
by critical reliability analysis of the generated line intensities.
Rotation-vibration wavefunctions and energy levels are computed using DVR3D and a high quality semi-empirical potential energy surface (PES) [1], followed by computation of intensities using a
fully \textit{ab initio} dipole moment surface (DMS). Cross comparison of line lists calculated using pairs of high-quality PES's and DMS's is used to assess imperfections in the PES, which lead to unreliable transition intensities between levels involved in resonance interactions.
Four line lists are computed for
each isotopologue to quantify sensitivity to minor distortions of the PES/DMS.
This provides an estimate of the contribution to the overall line intensity error introduced by the underlying PES.
Reliable lines are benchmarked against recent state-of-the-art measurements [2] and HITRAN-2012 supporting the claim that the majority of line intensities for strong bands are predicted with sub-percent
accuracy [3]. Accurate line positions are generated using an effective Hamiltonian [4].
We recommend use of these line lists for future remote sensing studies
and inclusions in databases.
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\bibitem{12HuScTa.CO2} X.~Huang, D.~W. Schwenke, S.~A. Tashkun, T.~J. Lee, J. Chem. Phys. 136, 124311, 2012.
\bibitem{jt613} O. ~L. Polyansky, K. Bielska, M. Ghysels, L. Lodi, N. ~F. Zobov, J. ~T. Hodges, J. Tennyson, PRL, 114, 243001, 2015.
\bibitem{jt625} E. Zak, J. Tennyson, O.~L. Polyansky, L. Lodi, S.~A. Tashkun, V.~I. Perevalov, JQSRT, in press and to be submitted.
\bibitem{15TaPeGa.CO2} S.~A. Tashkun, V.~I. Perevalov, R.~R. Gamache, J.~Lamouroux, JQSRT, 152, 45--73, 2015.
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Previous issue date: 2016-06-2
The Zak dataset for 14C16O2
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/14C-16O2/Zak.Please check the reference details according to the following description or directly from the website. NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_14C16O2_Zak.md for detailed information. Definitions file 14C-16O2__Zak.def[4.91 KB] References: 1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228] Spectroscopic Model https://exomol.com/models/CO2/14C-16O2/Zak/ Zak: line list A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface. 14C-16O2__Zak.par[2.62 MB]A room temperature line list for the isotopologue of (14C)(16O)2in the HITRAN format. References: 1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2] {"references": ["Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., \"The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres\", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). \[https://doi.org/10.1016/j.jqsrt.2020.107228](https://doi.org/10.1016/j.jqsrt.2020.107228)\", "Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., \"Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities\", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2]"]
The Zak dataset for 13C18O2
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/13C-18O2/Zak.Please check the reference details according to the following description or directly from the website. NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_13C18O2_Zak.md for detailed information. Definitions file 13C-18O2__Zak.def[4.91 KB] References: 1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228] Spectroscopic Model https://exomol.com/models/CO2/13C-18O2/Zak/ Zak: line list A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface. 13C-18O2__Zak.par[458.47 KB]A room temperature line list for the isotopologue of (13C)(18O)2in the HITRAN format. References: 1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2] {"references": ["Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., \"The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres\", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). \[https://doi.org/10.1016/j.jqsrt.2020.107228](https://doi.org/10.1016/j.jqsrt.2020.107228)\", "Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., \"Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities\", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2]"]
The Zak dataset for 16O12C18O
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/16O-12C-18O/Zak.Please check the reference details according to the following description or directly from the website. NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_16O12C18O_Zak.md for detailed information. Definitions file 16O-12C-18O__Zak.def[4.45 KB] References: 1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228] Spectroscopic Model https://exomol.com/models/CO2/16O-12C-18O/Zak/ Zak: line list A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface. 16O-12C-18O__Zak.par[19.2 MB]A room temperature line list for (16O)(12C)(18O) in the HITRAN format. References: 1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2] {"references": ["Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., \"The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres\", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). \[https://doi.org/10.1016/j.jqsrt.2020.107228](https://doi.org/10.1016/j.jqsrt.2020.107228)\", "Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., \"Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities\", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2]"]
The Zak dataset for 16O13C17O
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/16O-13C-17O/Zak.Please check the reference details according to the following description or directly from the website. NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_16O13C17O_Zak.md for detailed information. Definitions file 16O-13C-17O__Zak.def[4.45 KB] References: 1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228] Spectroscopic Model https://exomol.com/models/CO2/16O-13C-17O/Zak/ Zak: line list A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface. 16O-13C-17O__Zak.par[3.85 MB]A room temperature line list for (16O)(13C)(17O) in the HITRAN format. References: 1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2] {"references": ["Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., \"The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres\", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). \[https://doi.org/10.1016/j.jqsrt.2020.107228](https://doi.org/10.1016/j.jqsrt.2020.107228)\", "Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., \"Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities\", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2]"]
Improving The Rotation Vibrational Line Lists For Ozone
No full text"There are long running problems over the precise transition intensities and line positions for ozone\footnote{M. A. H. Smith, V. M. Devi \& D. C. Benner, ""The quest for ozone intensities in the 9--11 m region: a retrospective'', Journal of Quantitative Spectroscopy and Radiative Transfer, \textbf{113(11)}, 825--828 (2012)}\textsuperscript{,}\footnote{A. Barbe et al, ""Ozone spectroscopy in the electronic ground state: High-resolution spectra analyses and update
of line parameters since 2003"", Journal of Quantitative Spectroscopy and Radiative Transfer, \textbf{130}, 172--190 (2013)}. In our work, state of the art, first principles quantum mechanical methods are being used to compute high accuracy transition intensities and line positions for the microwave and infrared regions of the spectrum of ozone. In this presentation I will discuss details of our most recent calculations of the ab initio dipole moment surface (DMS) and analysis of experimental ozone line positions using the MARVEL (Measured Active Rotation Vibration Energy Levels) technique\footnote{T. Furtenbacher, A. G. Császár \& J. Tennyson, ""MARVEL: measured active rotational–vibrational energy levels."", Journal of Molecular Spectroscopy, \textbf{245}, 115--125 (2007)}. To improve the quality of our current\footnote{O. L. Polyansky, N. F. Zobov, I. I. Mizus , A. A. Kyuberis, L. Lodi \& J. Tennyson, ""Potential energy surface, dipole
moment surface and the intensity calculations for the 10 m, 5 m and 3 m bands of ozone'', Journal of Quantitative Spectroscopy and Radiative Transfer, \textbf{210}, 127--135 (2018)} DMS we are exploring the electronic structure model, finer grids and larger basis set sizes. The ozone MARVEL project currently involves the analysis of around 70 sources of scientific literature (we anticipate this number to increase). We will use the MARVEL energy levels to fit a new potential energy surface for ozone. We also intend to replace the calculated energy levels with MARVEL energy levels in our line lists. We hope the results of this study will be important for a range of atmospheric studies, such as self-consistency of ozone concentration retrievals in remote sensing techniques, and possible detections of ozone in exo-planetary atmospheres."Made available in DSpace on 2021-09-24T21:09:19Z (GMT). No. of bitstreams: 2
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Previous issue date: 2021-06-23Made available in DSpace on 2022-01-21T16:09:27Z (GMT). No. of bitstreams: 4
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Previous issue date: 2021-06-2
The Zak dataset for 13C18O2
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/13C-18O2/Zak.Please check the reference details according to the following description or directly from the website.
NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_13C18O2_Zak.md for detailed information.
Definitions file
13C-18O2__Zak.def[4.91 KB]
References:
1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228]
Spectroscopic Model
https://exomol.com/models/CO2/13C-18O2/Zak/
Zak: line list
A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface.
13C-18O2__Zak.par[458.47 KB]A room temperature line list for the isotopologue of (13C)(18O)2in the HITRAN format.
References:
1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2
The Zak dataset for 16O13C17O
No full textThe dataset is an archive of ExoMol page, https://exomol.com/data/molecules/CO2/16O-13C-17O/Zak.Please check the reference details according to the following description or directly from the website.
NB: The html description skips data which are not included in the current version for the purpose of simplicity. Please check CO2_16O13C17O_Zak.md for detailed information.
Definitions file
16O-13C-17O__Zak.def[4.45 KB]
References:
1. Tennyson, J., Yurchenko, S. N., Al-Refaie, A. F., Clark, V. H. J., Chubb, K. L., Conway, E. K., Dewan, A., Gorman, M. N., Hill, C., Lynas-Gray, A. E., Mellor, T., McKemmish, L. K., Owens, A., Polyansky, O. L., Semenov, M., Somogyi, W., Tinetti, G., Upadhyay, A., Waldmann, I., Wang, Y., Wright, S., Yurchenko, O. P., "The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres", J. Quant. Spectrosc. Rad. Transf., 255, 107228 (2020). [https://doi.org/10.1016/j.jqsrt.2020.107228]
Spectroscopic Model
https://exomol.com/models/CO2/16O-13C-17O/Zak/
Zak: line list
A room temperature line list for CO2 in the HITRAN format calculated using the AMES potential energy surface and an accurate ab initio dipole moment surface.
16O-13C-17O__Zak.par[3.85 MB]A room temperature line list for (16O)(13C)(17O) in the HITRAN format.
References:
1. Zak, E. J., Tennyson, J., Polyansky, O. L., Lodi, L., Tashkun, S. A., Perevalov, V. I., "Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities", J. Quant. Spectrosc. Radiat. Transf. 177, 31-42 (2016). [http://doi.org/10.1016/j.jqsrt.2015.12.022][16ZaTePo.CO2
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