Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X = Be, Mg, Ca)
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113357
Abstract: Abstract Due to the lack of theoretical data about the electronic structure on the molecular cations BeF+, MgF+ and CaF+, an accurate ab initio calculations have been investigated for these molecules using the multi-reference configuration… read more here.
Keywords: fluoride cations; low lying; lying electronic; electronic states ... See more keywords
Ab initio study of the low-lying electronic states of YbCl molecule including spin-obit effects
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2018.05.024
Abstract: Abstract Ab initio quantum chemistry calculations for the low-lying electronic states of YbCl molecule, including the spin-orbit effects, have been performed via the CASSCF/MRCI (single and double excitations with Davidson correction) method. Adiabatic potential energy… read more here.
Keywords: lying electronic; low lying; electronic states; ybcl molecule ... See more keywords
Spin-orbit coupling in low-lying electronic states of mercury hydride
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Quantitative Spectroscopy and Radiative Transfer"
DOI: 10.1016/j.jqsrt.2019.03.015
Abstract: Abstract Ab initio calculations on the low-lying electronic states of mercury hydride (HgH) have been performed with the internally contracted multireference configuration interaction method. The potential energy curves (PECs) of the 10 Λ-S states as… read more here.
Keywords: states mercury; low lying; lying electronic; electronic states ... See more keywords
Low-lying electronic terms of diatomic molecules AB (A = Sc–Ni, B = Cu/Ag/Au)
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2020.1772514
Abstract: Low-lying electronic terms of 24 heteronuclear diatomic molecules AB (A = Sc–Ni, B = Cu/Ag/Au) have been systematically studied. Scalar relativistic effects were included by use of the spin-free Douglas–Kroll–Hess (DKH) Hamiltonian. The complete active space self-consistent field (CASSCF)… read more here.
Keywords: lying electronic; low lying; terms diatomic; diatomic molecules ... See more keywords
Low-Lying Electronic States of the Nickel Dimer
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.678930
Abstract: The generalized Van Vleck second order multireference perturbation theory (GVVPT2) method was used to investigate the low-lying electronic states of Ni2. Because the nickel atom has an excitation energy of only 0.025 eV to its… read more here.
Keywords: lying electronic; state; low lying; states ni2 ... See more keywords