Theoretical electronic structure of the lowest-lying states of ScCl molecule below 22500cm−1

Theoretical calculation of the low-lying doublet electronic states of the SrF molecule

“…Based on our previous theoretical computational methods [43][44][45][46][47][48][49][50][51][52] we investigate in the present work more extensive ab initio study of doublet electronic states by using MRCI and RSPT2 calculations. The potential energy curves, the dipole moments, and the spectroscopic constants have been calculated for these states.…”

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

“…Based on our previous theoretical calculations [38][39][40][41][42][43][44][45][46], we investigate in the present work, the electronic structure of new higher singlet and triplet, along with new 14 quintet electronic, states of the BF molecule. By using an ab initio calculation, the potential energy curves (PECs) as well as the permanent dipole moment curves (DMCs) are investigated for 45 electronic states along with the equilibrium internuclear distance R e , the transition energy with respect to the minimum energy of the ground state T e , the harmonic frequencies ω e , and the rotational constant B e .…”

<i>Ab Initio</i> Calculation of the Electronic States of ScTe Molecule below 19,500 cm<sup>-1</sup>

“…The only theoretical work for ScTe in literature is that of Wu et al [8] for the ground X 2 Σ + state by using the density functional method DFT-B3LYP technique. Because of the lack of studies, either theoretical or experimental, for the excited electronic states of the molecule ScTe and based on our previous studies on diatomic molecules especially the scandium compounds ScO [9], ScS [10], ScF [11], ScCl [12], ScBr [13] [14] and ScI [15], we present in this paper ab initio investigations of the lowest lying electronic states of the ScTe molecule which have been performed via CAS-SCF/MRCI (Complete Active Space Self Consistent Field, Multireference Configuration Interaction) method. Multireference CI calculations (single and double excitations with Davidson corrections) in which the entire CAS-SCF configuration space was used as the reference were performed to account the correlation effects.…”