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A theoretical investigation of the properties of free radicals

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Leroy, Georges [UCL]

Results of unrestricted Hartree-Fock calculations (at various basis set levels) are used for rationalizing static and dynamic properties of free radicals. A detailed classification of these species, based on their electronic structure and their stabilization energy, is presented. The latter concept is shown to be a good tool for analyzing the self-reactivity of free radicals.

Document type Communication à un colloque (Conference Paper) – Présentation orale avec comité de sélection
Publication date 1983
Conference "XIII Congress of Theoretical Chemists of Latin Expression", Alghero, Sardinia, France (5-8 October 1982)
Peer reviewed yes
issn 0166-1280
Host document "Journal of Molecular Structure: THEOCHEM"- Vol. 10, p. 175-188
Affiliation UCL
Links
Bibliographic reference Leroy, Georges. A theoretical investigation of the properties of free radicals.XIII Congress of Theoretical Chemists of Latin Expression (Alghero, Sardinia, France, 5-8 October 1982). In: Journal of Molecular Structure: THEOCHEM, 1983, p.Vol. 10, p. 175-188
Permanent URL http://hdl.handle.net/2078.1/68427