Effective group potentials. 2. Extraction and transferability for chemical groups involved in covalent or donor-acceptor bonds

Journal of Physical Chemistry A

Volumn 105, Issue 1, 2001, Pages 206-214

  Poteau, Romuald ^a,b   Alary, Fabienne ^a   Makarim, Hassna Abou ^a   Heully, Jean Louis ^a   Barthelat, Jean Claude ^a   Daudey, Jean Pierre ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b FACULTÉ DES SCIENCES   (Morocco)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BONDING; COMPUTER SIMULATION; ELECTRONS; EXTRACTION; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES;

CHEMICAL GROUPS; CYCLOPENTADIENYL MOLECULE; EFFECTIVE GROUP POTENTIALS; HARTREE-FOCK APPROXIMATION; MOLLER-PLESSET PERTURBATION THEORY;

CHEMICAL BONDS;

EID: 0035129987     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002499p     Document Type: Article

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