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Cover Feature: Effect of Second‐Order Spin–Orbit Coupling on the Interaction between Spin States in Spin‐Crossover Systems (Chem. Eur. J. 20/2018)
Author(s) -
Sousa Carmen,
Domingo Alex,
de Graaf Coen
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201800964
Subject(s) - hamiltonian (control theory) , spin–orbit interaction , coupling (piping) , cover (algebra) , excited state , spin (aerodynamics) , spin crossover , condensed matter physics , physics , order (exchange) , quantum mechanics , materials science , mathematics , thermodynamics , engineering , mechanical engineering , mathematical optimization , finance , economics , metallurgy
Higher‐order spin–orbit couplings are calculated with an approach based on effective Hamiltonian theory. This method can be used instead of the perturbational expressions, which are both rather inaccurate and not applicable to estimate the higher‐order spin–orbit coupling between excited states. We show how the combination of geometrical distortions and higher‐order spin–orbit coupling gives rise to a largely increased coupling between spin states that are nearly uncoupled under standard treatment. More information can be found in the Full Paper by C. de Graaf et al. on page 5146.