An ab Initio Study of the E 3Πg State of the Iodine Molecule

The E 3Πg state of the iodine molecule is studied by ab initio multireference methods coupled with effective core potentials and large basis sets. Two potential minima are found, a global featuring an ion-pair character, and a local presenting a purely Rydberg nature. Four avoided crossings along th...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (9), p.2366-2370
Main Authors: Kalemos, Apostolos, Valdés, Álvaro, Prosmiti, Rita
Format: Article
Language:English
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Summary:The E 3Πg state of the iodine molecule is studied by ab initio multireference methods coupled with effective core potentials and large basis sets. Two potential minima are found, a global featuring an ion-pair character, and a local presenting a purely Rydberg nature. Four avoided crossings along the dissociation coordinate attribute an interesting topology to its potential energy curve, and their effect on the vibrational levels of I2 is discussed.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp3000202