Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Journal of Chemical Physics

Volumn 132, Issue 19, 2010, Pages

  Buchowiecki, Marcin ^a,b   Vaníček, Jiří ^a  

^a EPFL   (Switzerland)

^b UNIVERSITY OF SZCZECIN   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ARRHENIUS LAW; DIMENSIONAL SYSTEMS; DIRECT APPROACH; ECKART BARRIER; GENERAL METHOD; INVERSE TEMPERATURES; LARGE DEVIATIONS; NUCLEAR QUANTUM EFFECTS; OPTIMAL ESTIMATOR; ORDERS OF MAGNITUDE; PATH INTEGRAL MONTE CARLO; QUANTUM INSTANTON APPROXIMATION; QUANTUM MECHANICAL; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE; THERMODYNAMIC INTEGRATION; TRANSITION STATE; TUNNELING ,; ZERO-POINT ENERGIES;

OPTIMIZATION; QUANTUM ELECTRONICS; TEMPERATURE DISTRIBUTION;

RATE CONSTANTS;

HYDROGEN;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; MONTE CARLO METHOD; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; HYDROGEN; KINETICS; MONTE CARLO METHOD; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

EID: 77952990297     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3425617     Document Type: Article

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