Path integral evaluation of equilibrium isotope effects

Journal of Chemical Physics

Volumn 131, Issue 2, 2009, Pages

  Zimmermann, Tomáš ^a   Vaníček, Jǐí ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONICITY; COMPUTATIONAL EXPENSE; EFFICIENT ESTIMATOR; FEYNMAN PATH INTEGRALS; HARMONIC APPROXIMATION; HYDROGEN SHIFTS; ISOTOPE EFFECT; NAPHTHACENE; NUMERICAL RESULTS; PARTITION FUNCTIONS; PATH INTEGRAL; PATH INTEGRAL METHOD; REACTION FREE ENERGY; RIGID ROTOR; RIGOROUS METHODOLOGIES; ROOM TEMPERATURE; SEMI-EMPIRICAL; SIDE REACTIONS; STATISTICAL ERRORS; THERMODYNAMIC INTEGRATION; TIME SLICE; VIBRATIONAL MOTIONS; ZERO-POINT ENERGIES;

CARRIER MOBILITY; FREE ENERGY; HYDROGEN; ISOTOPES; MOLECULAR DYNAMICS; PROGRAMMABLE LOGIC CONTROLLERS; REACTION KINETICS;

QUANTUM THEORY;

EID: 67650752131     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3167353     Document Type: Article

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