A theoretical characterization of the quartet states of the SO+ molecular ion

Abstract

A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule SiB

Mid-infrared diode laser spectroscopy of SO+

“…Cossart et al [13] performed an ab initio calculations using the self-consistent field (SCF) method followed by configuration interaction (CI) to interpret their observed spectra. Ornellas et al [19] reported a theoretical characterization of quartet states of SO + using the internally contracted multi-reference configuration interaction approach and natural orbits. Recently, Houria et al [9] carried out a spectroscopic and spin-orbit calculations on SO + using highly correlated ab initio methods.…”

Formation of SO, SO+, and S2by Radiative Association

“…He proposes that a spin-orbit coupling between the b 4 AE À and repulsive I 4 AE + states leads to the predissociation. However, as pointed out by Ornellas & Borin (1998), according to Figure 3 of Cosby's study, these two states cross near v 0 ¼ 12, and an effective coupling would be expected to occur only for v 0 ¼ 12. For the other vibrational levels, this effect would be practically negligible.…”

“…The potential energy curves of the 1 4 AE þ and a 4 Å states calculated by Ornellas & Borin (1998) by means of the ICMRCI method are used for r > 2:2a 0 (Fig. 2).…”

“…For r < 2:2a 0 we used the short-range forms V (r) ¼ 70:26 exp (À2:24593r) À 2:291026 and V (r) ¼ 1428:2 exp (À3:751263r) À 2:36052 for the 1 4 AE þ and a 4 Å states, respectively. The transition dipole moments for the system 1 4 AE þ -a 4 Å are from Ornellas & Borin (1998) for r > 2:2a 0 . At short range, we used the function D(r) ¼ 0:219987r À 0:074544r 2 .…”

“…at 3.25a 0 and increases linearly up to about 0.12 a.u. as the distances gets shorter, and the potential energy curve of the 1 4 AE þ state is repulsive at nuclear separations inside 5.0a 0 (e.g., Ornellas & Borin 1998), the rate coefficient is very small. It varies rapidly with temperature from 3:62 ; 10 À27 cm 3 s À1 at 2000 K to 2:34 ; 10 À20 cm 3 s À1 at 14,000 K.…”