标题： ExoMol分子线列集V：NaCl和KCl的转-振动光谱 显示英文标题

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

摘要： 本文给出了两种分子（NaCl 和 KCl）在基态的精确转动-振动线列表。这些线列表适用于系外行星大气和冷恒星（高达 3000 K）的相关温度。 考虑了同位素异构体$^{23}$Na$^{35}$Cl、$^{23}$Na$^{37}$Cl、$^{39}$K$^{35}$Cl、$^{39}$K$^{37}$Cl、$^{41}$K$^{35}$Cl 和$^{41}$K$^{37}$Cl。 实验数据被用来精炼从头算势能曲线，以便计算准确的转-振动能量水平。 爱因斯坦A系数是利用用CCSD(T)方法计算出的新确定的从头算偶极矩曲线生成的。 KCl的新Dunham Y$_{ij}$常数是通过对发表的傅里叶变换红外发射光谱的重新分析得到的。 分区函数以及完整的转-振动跃迁线表以电子形式作为本文的补充数据和在www.exomol.com上提供。 显示英文摘要

摘要： 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 $^{23}$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 was 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 reanalysis 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 article and at www.exomol.com.