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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{sup −1}.

Authors:
 [1];  [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)
Publication Date:
OSTI Identifier:
22308374
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; IODINE CHLORIDES; POTENTIAL ENERGY; SPIN; VALENCE; VARIATIONAL METHODS

Citation Formats

Kalemos, Apostolos, E-mail: kalemos@chem.uoa.gr, and Prosmiti, Rita. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl. United States: N. p., 2014. Web. doi:10.1063/1.4894771.
Kalemos, Apostolos, E-mail: kalemos@chem.uoa.gr, & Prosmiti, Rita. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl. United States. doi:10.1063/1.4894771.
Kalemos, Apostolos, E-mail: kalemos@chem.uoa.gr, and Prosmiti, Rita. Sun . "Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl". United States. doi:10.1063/1.4894771.
@article{osti_22308374,
title = {Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl},
author = {Kalemos, Apostolos, E-mail: kalemos@chem.uoa.gr and Prosmiti, Rita},
abstractNote = {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}.},
doi = {10.1063/1.4894771},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 10,
volume = 141,
place = {United States},
year = {2014},
month = {9}
}