Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00924
Abstract: The CASPT2+δMRCI composite approach reported in a companion paper has been extended and used to provide high-quality reference data for a series of adiabatic spin gaps (defined as ΔE = Equintet - Esinglet) of [FeIIL6]2+… read more here.
Keywords: adiabatic spin; reference data; spin state; spin ... See more keywords
Adiabatic Spin Pump through a Molecular Antiferromagnet Ce3Mn8III
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b11387
Abstract: We show that the spin-dependent charging energy recently discovered in a molecular antiferromagnet enables an adiabatic spin pump, without requiring a magnetic field or tunable spin–orbit coupling, when the molecule is connected to two unpolarized… read more here.
Keywords: spin pump; adiabatic spin; molecular antiferromagnet; spin ... See more keywords