ExoMol molecular line lists V: the ro-vibrational spectra of NaCl and KCl

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 3000K). Isotopologues 23 Na 35 Cl, 23 Na 37 Cl, 39 K 35 Cl, 39 K 37 Cl, 41 K 35 Cl and 41 K 37 Cl 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 Yij 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.