Ab initio potential energy curves of the valence, Rydberg and ion-pair states of iodine monochloride, ICl

11 pags.; 4 figs.; 2 tabs.We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ~95,000 cm(-1). © 2014 AIP Publishing LLC.R.P. acknowledges support from MICINN Grant No. FIS2011-29596-C02-01, COST Actions CM1002 (CODECS), and CM1204 (XLIC).Peer Reviewe