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Spin polarization as an electronic cooperative effect. | LitMetric

Spin polarization as an electronic cooperative effect.

J Chem Phys

Laboratoire de Chimie et Physique Quantiques, IRSAMC-CNRS-UMR5626, Université Paul-Sabatier (Toulouse III), 31062 Toulouse Cedex 4, France.

Published: July 2020

AI Article Synopsis

Article Abstract

Taking as an example the simple CH radical, this work demonstrates the cooperative character of the spin-polarization phenomenon of the closed-shell core in free radicals. Spin polarization of CH σ bonds is not additive here, as spin polarization of one bond enhances that of the next bond. This cooperativity is demonstrated by a series of configuration interaction calculations converging to the full valence limit and is rationalized by analytic developments. The same phenomenon is shown to take place in those diradicals where spin polarization plays a major role, as illustrated in square planar carbo-cyclobutadiene CH. The treatment of cooperativity represents a challenge for usual post-Hatree-Fock methods.

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Source
http://dx.doi.org/10.1063/5.0011582DOI Listing

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