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

Journal Article · Sun Sep 14 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4894771· OSTI ID:22308374

Kalemos, Apostolos ^[1]; Prosmiti, Rita ^[2]

---

1. Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens 15771 (Greece)
2. Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, (IFF-CSIC), Serrano 123, 28006 Madrid (Spain)

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{sup −1}.

• OSTI ID: 22308374
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
COMPARATIVE EVALUATIONS
IODINE CHLORIDES
POTENTIAL ENERGY
SPIN
VALENCE
VARIATIONAL METHODS