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

The 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.This work has been supported by DGICYT, Spain, Grant No. FIS2010-18132.Peer Reviewe