Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

Journal of Chemical Physics

Volumn 114, Issue 14, 2001, Pages 6058-6067

  Rowley, Richard L ^a   Yang, Yan ^a   Pakkanen, Tapani A ^b  

^a 435 Crabtree Technology Building   (United States)

^b UNIVERSITY OF EASTERN FINLAND   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; POTENTIAL ENERGY; SENSITIVITY ANALYSIS; SURFACE PROPERTIES;

INTERATOMIC POTENTIAL; INTERMOLECULAR POTENTIAL; LENNARD-JONES MODELS; MOLECULAR SIMULATIONS; POTENTIAL SURFACE;

ETHANE;

EID: 0035826418     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1356003     Document Type: Article

References (31)