A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin–orbit effects

The low-lying electronic states of BeI: Accounting for spin–orbit effects on the energetic profile characterization and molecular properties

“…For the 4247Å subband, these authors observed and measured six branches (R 11 , P 11 , Q 11 , Q 12 , R 12 , and P 12 ); for the 4185Å one, although six branches (R 22 , P 22 , Q 22 , R 21 , P 21 , and Q 21 ) were observed, only three (R 22 , P 22 , Q 22 ,) were measured due to the relative weakness of the sub-band and also the substantial overlap in the head formed by the R 22 and Q 21 branches; this investigation provided much improved spectroscopic parameters [6] for this system. The new constants (R 0 , B 0 ), (2.1789 ± 0.0005Å, 0.4219 ± 0.0001 cm −1 ) for the state X 2 + ; (2.1797 ± 0.0005Å, 0.4216 ± 0.0001 cm −1 ) for the state A 2 1/2 , and (2.1885 ± 0.0005Å, 0.4182 ± 0.0002 cm −1 ) for the state A 2 3/2 differ significantly from those of previous studies; a more accurate transition energy 00 = 23 900.83 ± 0.6 cm −1 was also reported.…”

“…In recent studies on BeCl and BeBr in our group, a review of our present knowledge on these two species was reported as well a high-level theoretical characterization of their electronic states and spectroscopic parameters [1,2]. Compared with the other members of the series, investigations on BeI are even scarcer.…”

“…A rotational analysis of the visible A-X system by the same authors provided additional data on (R 0 , B 0 ) for the ground state (2.092Å, 0.4577 cm −1 ) and for the first excited state (2.094Å, 0.4569 cm −1 ), and a more refined value of the coupling constant (A 0 = 357.2 cm −1 ) [4]. A further discussion on the regular nature of the state 2 and new values of R 0 , equal to 2.137Å, and B 0 , equal to 0.4385 cm −1 , were also given for the ground state [5]. A high-resolution rotational analysis of band systems for A 2 1/2 -X 2 + transitions at 4247Å, and at 4185Å for A 2 3/2 -X 2 + were next investigated by Carleer and Colin [6].…”

“…A further discussion on the regular nature of the state 2 and new values of R 0 , equal to 2.137Å, and B 0 , equal to 0.4385 cm −1 , were also given for the ground state [5]. A high-resolution rotational analysis of band systems for A 2 1/2 -X 2 + transitions at 4247Å, and at 4185Å for A 2 3/2 -X 2 + were next investigated by Carleer and Colin [6]. For the 4247Å subband, these authors observed and measured six branches (R 11 , P 11 , Q 11 , Q 12 , R 12 , and P 12 ); for the 4185Å one, although six branches (R 22 , P 22 , Q 22 , R 21 , P 21 , and Q 21 ) were observed, only three (R 22 , P 22 , Q 22 ,) were measured due to the relative weakness of the sub-band and also the substantial overlap in the head formed by the R 22 and Q 21 branches; this investigation provided much improved spectroscopic parameters [6] for this system.…”

“…In this work, using a high-level of electronic structure calculation, we have focused on the characterization of the electronic states of BeI in a manner similar to that already done for BeCl and BeBr [1,2]. Potential energy curves for all low-lying electronic states dissociating into the two lowest dissociation channels in the case of the + S representation, and the four lowest in the case of the states are constructed and the associated spectroscopic parameters evaluated for the most important ones.…”