Model, multiply hydrogen-bonded water oligomers (N = 3-20). How closely can a separable, ab initio-grounded molecular mechanics procedure reproduce the results of supermolecule quantum chemical computations?

Journal of Physical Chemistry A

Volumn 101, Issue 46, 1997, Pages 8680-8694

  Gresh, Nohad ^a  

^a Laboratoire de Pharmacochimie   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHARGE TRANSFER; COMPUTATIONAL METHODS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLARIZATION; QUANTUM THEORY; WATER;

NONADDITIVITY; RESTRICTED VARIATIONAL SPACE APPROXIMATION (RVS); SUM OF INTERACTIONS BETWEEN FRAGMENTS AB INITIO COMPUTED (SIBFA);

OLIGOMERS;

EID: 0031273653     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9713423     Document Type: Article

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