volume 158, issue 4, P726-731 2011
DOI: 10.1016/j.combustflame.2010.11.002
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Abstract: ABSTRACT: Rate constants of hydrogen-atom abstraction from n-butanol by the H . O 2 radical have been calculated. Conventional transition state theory employing rigid-rotor harmonicoscillator approximations for all but the torsional degrees of freedom is used with tight transition states. The Pitzer-Gwinn-like approximation using Fourier fits to internal rotations was applied to determine the one-dimensional hindered potentials. Asymmetric Eckart barriers were used to model tunneling in one-dimensional throug…

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