Methodologies for computational studies of quininoidal diiminediyls: Biradical vs dinitrene behavior

Journal of Physical Chemistry A

Volumn 105, Issue 1, 2001, Pages 251-260

  Lahti, Paul M ^a   Ichimura, Andrew S ^a   Sanborn, Jon A ^b  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; GROUND STATE; NUMERICAL METHODS; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; HYBRID DENSITY FUNCTIONAL THEORY; POST HARTREE-FOCK AB INITIO; QUININOIDAL DIIMINEDIYLS; QUINONOIDAL DINITRENES;

NITROGEN COMPOUNDS;

EID: 0035121255     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003040y     Document Type: Article

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