Low-lying electronic terms of diatomic molecules AB (A = Sc–Ni, B = Cu/Ag/Au)
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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