An MRCI characterization of the low-lying electronic states of the GeB molecule

作者：de Oliveira Marcos H; Pontes Marcelo A P; Da Motta Neto Joaquim D; Ferrao Luiz F A; Roberto Neto Orlando; Machado Francisco B C^*

来源：Chemical Physics Letters, 2014, 601: 26-32.

DOI：10.1016/j.cplett.2014.03.078

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.

• 出版日期2014-5-9