Abstract
Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement.
Highlights
Examining the bonding of Alkaline earth sulfides molecules has been of both experimental and theoretical interest because of their promising variety of scientific areas including catalysis, biochemistry, material science [1] [2], astrophysical applications [3] [4] and its significant role in the electronic transition chemical laser [5]-[7]
In the present work we investigated the low-lying singlet and triplet electronic states of the molecule BaS using complete active space self-consistent field (CASSCF) procedure followed by a multireference configuration interaction (MRCI with Davidson correction) treatment for the electron correlation and Rayleigh-Schrödinger Perturbation Theory (RSPT2-RS2)
The entire Complete Active Space Self Consistent Field (CASSCF) configuration space was used as the reference in the Multireference Configuration Interaction (MRCI) calculations, which were done via the computational chemistry program MOLPRO [28] taking advantage of the graphical user interface GABEDIT [29]
Summary
Examining the bonding of Alkaline earth sulfides molecules has been of both experimental and theoretical interest because of their promising variety of scientific areas including catalysis, biochemistry, material science [1] [2], astrophysical applications [3] [4] and its significant role in the electronic transition chemical laser [5]-[7]. Helms et al [12] measured the millimeter-wave spectra of six isotopic species of BaS in the frequency range 55 - 339 GHz which allows the determination of Dunham coefficients. Additional measurements of the pure rotational spectrum of BaS in the range 358 - 394 GHz were recorded [13]. Janczyk and Ziurys performed a pure rotational study of BaS in the frequency range of 355 - 396 GHz [13]. Rotational analysis of the electronic transitions B1Σ+ X1S+ has been done with the calculation of the molecular constants for each state. It was noticeably difficult to determine those constants for the electronic state A1Σ+, as it showed numerous perturbations [15]
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