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Frontispiece: Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory
Author(s) -
Gaggioli Carlo Alberto,
Belpassi Leonardo,
Tarantelli Francesco,
Harvey Jeremy N.,
Belanzoni Paola
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201882061
Subject(s) - diabatic , adiabatic process , spin (aerodynamics) , physics , spin–orbit interaction , potential energy , state (computer science) , density functional theory , spin states , coupling (piping) , orbit (dynamics) , transition state , potential energy surface , condensed matter physics , quantum mechanics , atomic physics , chemistry , materials science , thermodynamics , mathematics , molecule , biochemistry , algorithm , metallurgy , catalysis , engineering , aerospace engineering
The MECP and SOC approaches can be used for the mechanistic study of a spin‐forbidden reaction: diabatic potential energy surfaces for spin states 1 and 2 crossing at the “minimum energy crossing point” (MECP); adiabatic potential energy surface A as a mixture of the two different spin states (spin‐orbit coupling, SOC) with a well‐defined transition state (TS SOC). For more details, see the Concept article by J. N. Harvey, P. Belanzoni and co‐workers on page 5006 ff.