A density functional theory study of the zero-field splitting in high-spin nitrenes

Journal of Chemical Physics

Volumn 133, Issue 6, 2010, Pages

  Misochko, Eugenii Ya ^a   Korchagin, Denis V ^a   Bozhenko, Konstantin V ^a   Chapyshev, Sergei V ^a   Aldoshin, Sergei M ^a  

^a INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BASIS SETS; DENSITY FUNCTIONALS; HEAVY MOLECULES; INTERACTION MODEL; LIGHT ATOMS; NITRENES; PARTIAL CANCELLATION; SEMI-EMPIRICAL; SPIN-ORBIT COUPLINGS; SPIN-SPIN; SPIN-SPIN INTERACTION; THEORETICAL PREDICTION; ZERO-FIELD SPLITTINGS;

CHLORINE; NITROGEN COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 77955721681     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3474574     Document Type: Article

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