Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2+ HS in the Interstellar Medium
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Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)
The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...
متن کاملab initio theoretical studies on the kinetics of the hydrogen abstraction reaction of hydroxyl radical with ch3ch2ocf2chf2 (hfe-374pc2)
the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...
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OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H2 molecules is among the final steps in the astrochemical reaction network starting from O, O2, and O3. Experimentally it was shown that even at 10 K this reaction occurs on ice surfaces. As the reaction has a high activation energy only atom ...
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In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory approach. Here we study the very anharmonic reaction H + Hz-t H2 + H and show that even in this ex...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b10296