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Electronic Structure with Spin Orbit Calculations of the Low-Lying Electronic States of the Molecule YS
Authors: A. Farhat, M. Korek, S.N. Abdul-Al, and M.A.L Marques
Ref.: Chem. Phys. 412, 109-116 (2013)
Abstract: An ab initio calculation (single and double excitation plus Davidson correction) have been performed for the molecule Yttrium monosulfide YS. The potential energy curves of 55 electronic states in the representation Ω(+/-), including the spin-orbit (SO) effects, have been calculated along with the corresponding spectroscopic constants. The SO effects are taken into account via a semi-empirical pseudo-potential for yttrium atom, while they have been neglected for sulfur. A very good agreement is displayed by comparing the present results with those obtained experimentally for the two states 2Π1/2 and 4Π1/2. For the investigated electronic states without spin-orbit, the permanent dipole moments as a function of the internuclear distance, the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissa of the turning points rmin and rmax have been investigated. New results have been obtained for 21 electronic states including their SO components.
Citations: 6 (Google scholar)
DOI: 10.1016/j.chemphys.2012.12.011
Bibtex:
@article{Farhat_2013,
doi = {10.1016/j.chemphys.2012.12.011},
url = {https://doi.org/10.1016%2Fj.chemphys.2012.12.011},
year = 2013,
month = {feb},
publisher = {Elsevier {BV}},
volume = {412},
pages = {109--116},
author = {A. Farhat and M. Korek and S.N. Abdul-Al and M.A.L. Marques},
title = {Electronic structure with spin orbit calculations of the low-lying electronic states of the molecule {YS}},
journal = {Chemical Physics}
}