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

Autor:	Francisco B. C. Machado, Orlando Roberto-Neto, Marcos H. de Oliveira, Luiz F. A. Ferrão, Marcelo A.P. Pontes, Joaquim D. Da Motta Neto
Rok vydání:	2014
Předmět:	Chemistry Radiative transfer General Physics and Astronomy Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Relativistic quantum chemistry Potential energy Dissociation (chemistry) Basis set Electronic states
Zdroj:	Chemical Physics Letters. 601:26-32
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2014.03.078
Popis:	The low-lying electronic and relativistic states of the GeB molecule have been investigated using CASSCF/MRCI with quintuple-ζ 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 40 000 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7f330e4fa2f0abe973151d6eba66651b https://doi.org/10.1016/j.cplett.2014.03.078 Zobrazit plný text záznamu Full Text from ScienceDirect