ExoMol Molecular Line Lists V: The Ro-Vibrational Spectra of NaCl and KCl

Authors

Emma J. Barton
Christopher Chiu
Shirin Golpayegani
Sergei N. Yurchenko
Jonathan Tennyson
Daniel J. Frohman
Peter F. Bernath, Old Dominion UniversityFollow

Document Type

Article

Publication Date

2014

DOI

10.1093/mnras/stu944

Publication Title

Monthly Notices of the Royal Astronomical Society

Volume

442

Issue

2

Pages

1821-1829

Abstract

Accurate rotation-vibration line lists for two molecules, NaCl and KCl, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 3000 K). Isotopologues ²³Na³⁵Cl, ²³Na³⁷Cl, ³⁹K³⁵Cl, ³⁹K³⁷Cl, ⁴¹K³⁵Cl and ⁴¹K³⁷Cl are considered. Laboratory data were used to refine ab initio potential energy curves in order to compute accurate ro-vibrational energy levels. Einstein A coefficients are generated using newly determined ab initio dipole moment curves calculated using the CCSD(T) method. New Dunham Y_ij constants for KCl are generated by a re-analysis of a published Fourier transform infrared emission spectra. Partition functions plus full line lists of ro-vibration transitions are made available in an electronic form as supplementary data to this paper and at www.exomol.com. © 2014 The Authors.

Original Publication Citation

Barton, E. J., Chiu, C., Golpayegani, S., Yurchenko, S. N., Tennyson, J., Frohman, D. J., & Bernath, P. F. (2014). ExoMol molecular line lists V: The ro-vibrational spectra of NaCl and KCl. Monthly Notices of the Royal Astronomical Society, 442(2), 1821-1829. doi:10.1093/mnras/stu944

ORCID

0000-0002-1255-396X (Bernath)

Repository Citation

Barton, Emma J.; Chiu, Christopher; Golpayegani, Shirin; Yurchenko, Sergei N.; Tennyson, Jonathan; Frohman, Daniel J.; and Bernath, Peter F., "ExoMol Molecular Line Lists V: The Ro-Vibrational Spectra of NaCl and KCl" (2014). Chemistry & Biochemistry Faculty Publications. 77.
https://digitalcommons.odu.edu/chemistry_fac_pubs/77