Ab initio calculations on the ground and excited states of InI

Theoretical spectroscopic studies of InI and InI+

“…The previously calculated transition energy of the 3 state is larger by about 527 cm −1 . However, r e and ω e of the state computed in this study compare well with the results of the CISD calculations of Zou et al [31]. After the spin-orbit coupling, the 0 + and 1 components of for InF.…”

“…smaller than the value reported by Zou et al [31]. However, the molecular parameters of this state for all four indium halides computed at the same level [24,25,27] Some of the excited singlets of InI are weakly bound [ Fig.…”

“…The computed r e of the ground state (X 1 + ) of InI is 0.036 Å longer than the experimental value of 2.7539 Å determined from the rotational analysis [13] of the A-X and B-X band systems of the molecule. Earlier CI calculations [31] predicted a somewhat longer bond length. The ground-state vibrational frequency calculated in this study agrees well with the available experimental and theoretical data.…”

“…Spectroscopic constants of the ground state of a large number of diatomic molecules of third and fourth row elements including those of InI were computed from coupled cluster treatment of the type CCSD(T). More extensive ab initio calculations of the ground and low-lying excited states of InI were carried out by Zou et al [31] using internally contracted multireference singles and doubles configuration interaction based on relativistic effective core potentials.…”