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An ab initio study of the e 3Π g state of the iodine molecule

AuthorsKalemos, Apostolos; Valdés, Álvaro ; Prosmiti, Rita
Issue Date2012
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 116: 2366- 2370 (2012)
AbstractThe E 3Π g 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 I 2 is discussed. © 2012 American Chemical Society.
Identifiersdoi: 10.1021/jp3000202
issn: 1089-5639
Appears in Collections:(CFMAC-IFF) Artículos
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