title: Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl.
abstract: 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).
authors.affiliation: Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens 15771, Greece.
authors.forename: Apostolos
authors.initials: A
authors.lastname: Kalemos
authors.affiliation: Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, (IFF-CSIC), Serrano 123, 28006 Madrid, Spain.
authors.forename: Rita
authors.initials: R
authors.lastname: Prosmiti