Multireference configuration interaction study of ground and low-lying excited states of BrO radical
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.03.037
Abstract: Abstract This work explored the spectroscopic parameters and vibrational properties of 12 states of BrO radical. The 12 states were X 2 Π, A 2 Π, 1 2 Δ, 1 2 Σ + , 1… read more here.
Keywords: states bro; parameters vibrational; spectroscopic parameters; bro radical ... See more keywords
The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.055
Abstract: Abstract The diatomic dications SrF2+ and SrCl2+ were investigated for the first time at a high level of theoretical approach, SA-CASSCF/MRCI. The overall energetic profile of all Λ + S states correlating with the three lowest dissociation… read more here.
Keywords: srf2 srcl2; strontium monohalides; monohalides dications; spectroscopic parameters ... See more keywords
Electronic states and spectroscopic parameters of the iodocarbyne cation, CI+
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138514
Abstract: Abstract We present a theoretical characterization of the cation iodocarbyne, CI+, using a correlated theoretical approach (SA-CASSCF/MRCI) to describe a manifold of singlet, triplet, and quintet electronic states. Reliable potential energy curves were constructed for… read more here.
Keywords: electronic states; iodocarbyne cation; parameters iodocarbyne; spectroscopic parameters ... See more keywords
Optical limiting in the presence of simultaneous one and two photon absorption
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DOI: 10.1016/j.ijleo.2017.11.163
Abstract: Abstract Theoretically we have discussed optimization of the optical limiting character of material as a function of spectroscopic parameters. The population dynamics are discussed with rate equation method and are analytically solved under steady state… read more here.
Keywords: optical limiting; photon absorption; limiting presence; spectroscopic parameters ... See more keywords