Experimental and Theoretical Studies of the Reactions Y(a~2D)+H2CO and Y(a~2D)+CH3CHO

Jonathan J.Schroden; H.Floyd Davis; Craig A.Bayse

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Experimental and Theoretical Studies of the Reactions Y(a~2D)+H2CO and Y(a~2D)+CH3CHO

机译：Y（a〜2D）+ H2CO和Y（a〜2D）+ CH3CHO反应的实验和理论研究

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The reactions of ground state Y(a~2D)with H2CO and CH3CHO were studied at a range of collision energies in crossed molecular beams.For reaction with H2CO,three product channels were observed:formation of YH2+CO,YCO+H2,and YHCO+H.Reaction with CH3CHO led to three analogous product channels involving formation of HYCH3+CO,YCH2CO+H2,and YCH3CO+H.The calculated CCSD(T)energetics and DFT geometries for key intermediates in both reactions,together with RRKM theory,are used to calculate a priori the branching ratios between various product channels.These calculated values are compared to those obtained experimentally.

机译：研究了在交叉分子束中一定范围的碰撞能量下，基态Y（a〜2D）与H2CO和CH3CHO的反应。对于与H2CO的反应，观察到三个产物通道：YH2 + CO，YCO + H2的形成和YHCO + H。与CH3CHO的反应导致了三个类似的产物通道，涉及HYCH3 + CO，YCH2CO + H2和YCH3CO + H的形成。两个反应的关键中间体的CCSD（T）能量学和DFT几何计算以及RRKM理论用来先验地计算出各种产品通道之间的支化比。这些计算值与通过实验获得的值进行比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第45期|共9页
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Jonathan J.Schroden; H.Floyd Davis; Craig A.Bayse;
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1. Experimental and Theoretical Studies of the Reactions Y(a~2D)+H2CO and Y(a~2D)+CH3CHO [J] . Jonathan J.Schroden, H.Floyd Davis, Craig A.Bayse The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第45期

机译：Y（a〜2D）+ H2CO和Y（a〜2D）+ CH3CHO反应的实验和理论研究
2. Experimental and Theoretical Studies of the Reactions Y(a~2D)+H2CO and Y(a~2D)+CH3CHO [J] . Jonathan J.Schroden, H.Floyd Davis, Craig A.Bayse The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第45期

机译：Y（a〜2D）+ H2CO和Y（a〜2D）+ CH3CHO反应的实验和理论研究
3. An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH [J] . Khaled Fethi, Giri Binod Raj, Szori Milan, Chemical Physics Letters . 2015,第Null期

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Experimental and Theoretical Studies of the Reactions Y(a~2D)+H2CO and Y(a~2D)+CH3CHO

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