화학공학소재연구정보센터
Chemical Physics Letters, Vol.601, 26-32, 2014
An MRCI characterization of the low-lying electronic states of the GeB molecule
The low-lying electronic and relativistic states of the GeB molecule have been investigated using CASSCF/MRCI with quintuple-zeta basis set and including scalar relativistic effects. We have characterized seventeen doublet and quartet states, all related to the first two dissociation channels in a 40000 cm (1) range. To the best of our knowledge this species has never been focus of theoretical or experimental studies. Accurate potential energy curves, dissociation energies and molecular constants for the electronic states are presented spin-orbit splitting as well as estimates of transition probabilities and radiative lifetimes for the most important quartet transitions are also reported. (C) 2014 Elsevier B.V. All rights reserved.