Nitrobenzene rotational energy barrier: A survey of several ab initio methods

Journal of Chemical Physics

Volumn 119, Issue 10, 2003, Pages 5121-5127

  Sancho Garcia J C ^a   Perez Jimenez A J ^a  

^a UNIVERSITY OF ALICANTE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; CONFORMATIONS; GROUND STATE; MATHEMATICAL MODELS; NITROGEN COMPOUNDS; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; ENERGY DECOMPOSITION ANALYSIS; MOLLER-PLESSET PERTURBATION; NITROBENZENE; ROTATIONAL ENERGY BARRIER;

MOLECULAR DYNAMICS;

EID: 0141592344     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1597632     Document Type: Article

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