Development of first-principles interaction model potentials. An application to the study of the bromide hydration

Journal of Chemical Physics

Volumn 117, Issue 23, 2002, Pages 10512-10524

  Ayala, Regla ^a   Martínez, José M ^a   Pappalardo, Rafael R ^a   Saint Martin, Humberto ^b   Ortega Blake, Ivan ^b   Marcos, Enrique Sánchez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

^b INSTITUTO DE CIENCIAS FÍSICAS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE COMPOUNDS; COMPUTER SIMULATION; HYDRATION; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; POSITIVE IONS; QUANTUM THEORY; THERMODYNAMIC PROPERTIES; WATER;

BROMIDE; FIRST-PRINCIPLES INTERACTION MODEL POTENTIALS; HARTREE-FOCK SECOND-ORDER PERTURBATION LEVEL; MOLLER-PLESSET SECOND-ORDER PERTURBATION LEVEL; POTENTIAL ENERGY SURFACE;

MOLECULAR DYNAMICS;

EID: 0037115863     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1519843     Document Type: Article

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