Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study.

The Journal of chemical physics

PubMedID: 19123515

Yamamoto S, Tatewaki H, Saue T. Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study. J Chem Phys. 2008;129(24):244505.
A four-component relativistic study of electronic transitions in the gadolinium monofluoride molecule (GdF) is presented. The electronic spectra of GdF have been investigated with a general open-shell configuration interaction method, where active electrons are distributed among molecular spinors mainly consisting of the Gd 4f, 5d, and 6s atomic spinors. The near-degeneracy effects of these spinors on the molecular electronic structure are considered by the valence full-CI-like approach. By the magnitudes of calculated transition dipole moments, the candidates for the observable transitions were selected. The present result is complementary to our previous study based on multireference configuration interaction singles and doubles calculations, which identified the electronic excited states of GdF by comparing the calculated excitation energies and angular momenta with those given by the laser spectroscopy. The spectra of the excited states less than 3.0 eV have been refined with the help of the calculated transition probabilities. The transitions between the excited states are newly analyzed and a rearrangement is proposed.