Browsing by Author "Shao, Ying"

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Anharmonic Effect of the Unimolecular Dissociation of HFCO and DFCO
(2015-07-01)
Zhong, Jingjun
;
Wang, Weiwen
;
Li, Qian
;
Xia, Wenwen
;
Shao, Ying
The unimolecular reactions of HFCO and DFCO have been studied by RRKM theory. The harmonic and anharmonic rate constants of the HFCO and DFCO decompositions have been calculated. The harmonic and anharmonic rate constants increase with the increasing temperatures and total energies both in the canonical and microcanonical systems. The comparison shows that the rate constants of DFCO decomposition are lower than that of the HFCO decomposition. The anharmonic effect and isotope effect have also been investigated. It has been found that the anharmonic effect and isotope effect are not significant either in the canonical or microcanonical system for all the reactions.
On the calculation of rate constants of the small cyclic water cluster by anharmonic RRKM theory
(2009-08-27)
Shao, Ying
;
Yao, Li
;
Lin, Sheng-Hsien
;
應用化學系
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Department of Applied Chemistry
The rate constants for concerted exchange reaction of the small cyclic water clusters (H(2)O)(n)(3, 4) were calculated with the YL method. The anharmonic effect on the concerted hydrogen exchange reaction was examined. For the trimer water, at temperature 300 K, the anharmonic rate constant is k 4: 70 x 10(-4) s(-1), and for the tetramer water, the value is 0: 55 s(-1). The tunneling effect is very small for this two concerted hydrogen exchange reactions and can be neglected in the two reactions. The results are in reasonable agreement with the value given by Loerting et al. Besides that, the anharmonic effect is not significant for the concerted hydrogen exchange reaction of (H(2)O)(n)(3, 4). (C) 2009 Elsevier B. V. All rights reserved.