Parametrization of semiempirical models against ab initio crystal data: Evaluation of lattice energies of nitrate salts

Journal of Physical Chemistry B

Volumn 109, Issue 34, 2005, Pages 16469-16473

  Beaucamp, Sylvain ^a   Mathieu, Didier ^a   Agafonov, Viatcheslav ^b  

^a CEA LE RIPAULT   (France)

^b EA 2098   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; CRYSTAL LATTICES; ELECTROSTATICS; ERROR ANALYSIS; ESTIMATION; NITRATES; X RAY ANALYSIS;

ELECTROSTATIC COMPONENTS; LATTICE ENERGIES; MULLIKEN ATOMIC CHARGES; NITRATE SALTS;

SALTS;

NITRATE; NITRIC ACID;

ARTICLE; CALORIMETRY; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLOGRAPHY; ELECTRICITY; THERMODYNAMICS; X RAY DIFFRACTION;

CALORIMETRY; CRYSTALLOGRAPHY; ELECTROSTATICS; MODELS, MOLECULAR; NITRATES; NITRIC ACID; THERMODYNAMICS; X-RAY DIFFRACTION;

EID: 24944561034     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053263u     Document Type: Article

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