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• W3033670147 endingPage "e1772514" @default.
• W3033670147 startingPage "e1772514" @default.
• W3033670147 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) method, followed by multi-reference configuration interaction (MRCI), was used to construct full potential energy curves (PECs). Spectroscopic constants as well as dipole moments are also reported. Spin-orbit coupling was subsequently calculated perturbatively via the spin-orbit terms of the Breit–Pauli Hamiltonian based on the CASSCF wavefunctions. Full spin-orbit coupled PECs were thus constructed for the low-lying terms of NiCu and NiAg. In addition, Kramers-restricted configuration interaction (KRCI) with the exact 2-component (X2C) Hamiltonian was utilised for the atoms and for the Cu-containing diatomic molecules. The influence of relativistic effects, spin-orbit coupling, core correlation effects and basis set incompleteness was probed for some selected cases. It is shown that for 23 out of the 24 diatomic molecules considered here a direct correspondence exists between the ground state terms (GSTs) of the monocations A+((3d4s)m−12S+1LJ,m=3(Sc)−10(Ni)) and those of the diatomic molecules AB((σσσπδ)m+1X2S′+1ΛΩ) with S′=S, Λ=L and Ω=J." @default.
• W3033670147 created "2020-06-12" @default.
• W3033670147 creator A5044629251 @default.
• W3033670147 creator A5080167022 @default.
• W3033670147 date "2020-06-05" @default.
• W3033670147 modified "2023-09-23" @default.
• W3033670147 title "Low-lying electronic terms of diatomic molecules <i>AB</i> (<i>A</i> = Sc–Ni, <i>B</i> = Cu/Ag/Au)" @default.
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