Ab Initio Calculations Versus Polarized Neutron Diffraction for the Spin Density of Free Radicals

Monatshefte fur Chemie

Volumn 134, Issue 2, 2003, Pages 235-253

  Ressouche, E ^a   Schweizer, J ^a  

^a CEA GRENOBLE   (France)

Author keywords

First principle ab initio calculations; Free radicals; Hartree Fock approximation; Local density approximation; Magnetic molecular compounds; Magnetization distribution; Polarized neutron diffraction

Indexed keywords

BENZENEBORONIC ACID; CARBON; FREE RADICAL; NITROGEN; OXYGEN; TETRACYANOETHYLENE;

ATOMIC PARTICLE; CALCULATION; COMPARATIVE STUDY; DENSITY; EXPERIMENT; HYDROGEN BOND; MAGNETISM; MOLECULE; NEUTRON DIFFRACTION; POLARIZATION; REVIEW; THEORY; X RAY DIFFRACTION;

EID: 0345731136     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-002-0560-1     Document Type: Review

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