Physical Sciences and Mathematics Commons^™

Exomol Molecular Line Lists V: The Ro-Vibrational Spectra Of Nacl And Kcl, Emma J. Barton, Christopher Chiu, Shirin Golpayegani, Sergei N. Yurchenko, Jonathan Tennyson, Daniel J. Frohman, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

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. …