Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl+H2→HCl+H reaction
نویسندگان
چکیده
منابع مشابه
Thermal rate constant calculation using flux–flux autocorrelation functions: Application to Cl1H2 ̃HCl1H reaction
An efficient method was recently introduced by Thompson and Miller @J. Chem. Phys. 106, 142 ~1997!# for calculating thermal rate constants using the flux–flux autocorrelation function with absorbing boundary conditions. The method uses an iterative method to exploit the low rank feature of the Boltzmannized flux operator and subsequently only propagates the eigenvectors that have significant co...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1997
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.474959