Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation

Journal of Chemical Physics

Volumn 130, Issue 18, 2009, Pages

  Foley, Jonathan J ^a   Rothman, Adam E ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2-BUTANONE; BASIS SETS; CORRELATION EFFECT; COUPLED-CLUSTER SINGLES; CUMULANT; DINGER EQUATION; ELECTRON WAVE FUNCTIONS; ENOLATE; EXPERIMENTAL EVIDENCE; EXPERIMENTAL OBSERVATION; HERMITIAN; MULTI REFERENCE; MULTI-STEP; PERTURBATION THEORY; REDUCED-DENSITY MATRIX; REFERENCE METHOD; SIGMATROPIC SHIFTS; SPIN STATE; THEORETICAL INVESTIGATIONS; TRIMETHYLENE; WAVE FUNCTION METHOD; WOODWARD;

ACETONE; GRAFTING (CHEMICAL); HYDROGEN; PERTURBATION TECHNIQUES; PROPYLENE; SPIN DYNAMICS; SPREADSHEETS; SYNTHESIS (CHEMICAL); WAVE FUNCTIONS;

ACTIVATION ENERGY;

EID: 67249165414     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3129922     Document Type: Article

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