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Volumn 16, Issue 11, 2010, Pages 1779-1787

Three applications of path integrals: Equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Author keywords

1,5 Sigmatropic hydrogen shift; Anharmonicity effects; Equilibrium isotope effect; Kinetic isotope effect; Path integral; Quantum instanton; Rotational vibrational coupling; Temperature dependence of the rate constant; Tunneling

Indexed keywords

ALKADIENE; HYDROGEN; ISOTOPE;

EID: 77957873873     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0711-y     Document Type: Conference Paper
Times cited : (26)

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