A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C - C, C - N, N - N, C - H, and N - H spin - spin coupling constants

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12411-12420

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER ANALYSIS; NUMERICAL METHODS; POLARIZATION;

AB INITIO; C-H COUPLING CONSTANT; CHEMICAL AND BIOLOGICALS; COUPLING CONSTANTS; EQUATION OF MOTION COUPLED CLUSTERS; SECOND ORDERS; SPIN-SPIN COUPLING CONSTANTS; THEORETICAL METHODS;

EQUATIONS OF MOTION;

EID: 70449411579     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902089g     Document Type: Article

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