New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions

Journal of Chemical Physics

Volumn 108, Issue 8, 1998, Pages 3296-3303

  Famulari, Antonino ^a   Specchio, Roberto ^a   Sironi, Maurizio ^a   Raimondi, Mario ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; QUANTUM THEORY; TEMPERATURE; THERMODYNAMIC PROPERTIES; WATER;

HIGH DENSITY SUPERCRITICAL WATER; INTERMOLECULAR INTERACTIONS; SUPERPOSITION ERROR FREE INTERACTION POTENTIAL;

MOLECULAR STRUCTURE;

EID: 0032002984     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475726     Document Type: Article

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