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Feit, M.D.; Alder, B.J.
Lawrence Livermore National Lab., CA (USA)1985
Lawrence Livermore National Lab., CA (USA)1985
AbstractAbstract
[en] The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs
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11 Jul 1985; 17 p; International School of Physics on molecular dynamics simulation of statistical mechanical systems; Varenna, Lake Como (Italy); 23 Jul - 3 Aug 1985; CONF-850764--4; Available from NTIS, PC A02/MF A01 as DE85015544
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