A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinates

Journal of Chemical Physics

Volumn 136, Issue 18, 2012, Pages

  Shiga, Motoyuki ^a   Fujisaki, Hiroshi ^b,c  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b NIPPON MEDICAL SCHOOL   (Japan)

^c RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PATH INTEGRAL SIMULATION; CENTER OF MASS; INTRAMOLECULAR PROTON TRANSFER; INTRINSIC REACTION COORDINATE; ISOTOPOMERS; MINIMUM FREE ENERGIES; NUCLEAR QUANTUM EFFECTS; NUMERICAL PROCEDURES; PATH INTEGRAL; PATH-INTEGRAL THEORY; PROTON TRANSFER REACTIONS; QUANTUM EFFECTS; QUANTUM MANY-BODY SYSTEMS; QUANTUM NUCLEI; REACTION COORDINATES; REVERSIBLE WORK; RING POLYMERS; ROOM TEMPERATURE; STRING METHODS;

DEUTERIUM; ENERGY BARRIERS; PROTON TRANSFER; QUANTUM ELECTRONICS;

FREE ENERGY;

AMMONIA; PROTON;

ARTICLE; CHEMISTRY; CONFORMATION; DIMERIZATION; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

AMMONIA; DIMERIZATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTONS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84862897328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4709723     Document Type: Article

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