Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni

Journal of Chemical Physics

Volumn 132, Issue 6, 2010, Pages

  Wang, Wenji ^a,b   Zhao, Yi ^a,b  

^a XIAMEN UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOTION; DIFFUSION COEFFICIENTS; DYNAMICAL PROCESS; HYDROGEN DIFFUSION; INSTANTONS; LATTICE ATOMS; LOW TEMPERATURES; NICKEL ATOMS; PATH INTEGRAL MONTE CARLO; QUANTUM INSTANTON APPROXIMATION; QUANTUM MOTIONS; REACTION MECHANISM; REACTION PATHS; SUBSURFACE TRANSPORT; TEMPERATURE DEPENDENCE; TETRAHEDRAL VACANCIES; UMBRELLA SAMPLING;

ATOMS; BINDING ENERGY; DIFFUSION; HYDROGEN; NICKEL; NICKEL ALLOYS; QUANTUM CHEMISTRY; REACTION RATES; TEMPERATURE DISTRIBUTION;

FREE ENERGY;

EID: 76749160999     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3317475     Document Type: Article

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