Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) form first principles

Journal of Chemical Physics

Volumn 116, Issue 4, 2002, Pages 1500-1510

  Burnham, Christian J ^a   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; BINDING ENERGY; DENSITY (SPECIFIC GRAVITY); DIFFUSION; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; SURFACE PROPERTIES; THERMAL EFFECTS; WATER;

ALL ATOM POLARIZABLE RIGID MODEL; CLUSTER ENERGIES; COMPLETE BASIS SET; INTERNAL ENERGIES; POTENTIAL ENERGY SURFACE; TRANSFERRABLE INTERACTION MODELS;

ATOMIC PHYSICS;

EID: 0037154332     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1423942     Document Type: Article

References (38)