Subject Area物理化学
Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems
Zhang DH(张东辉); Dong Hui Zhang
Conference Name4th Asian Pacific Conference of Theoretical and Computational Chemistry
Conference Date2009-12-21
Conference Place马来西亚
Funding OrganizationUniversiti Kebangsaan Malaysia
AbstractIn this talk, I will present some of our recent work on accurate quantum reactive scattering studies of chemical involving three, four, and six atoms. For tratomic reaction, I will show state-to-stae differential cross sections for the H + O2 and O + O2 reactions. These two reactions involve more than one heavy atoms and proceed through deep wells. The very recent development of the reactant-coordinate-based wave packet mehtod made it possible for the first time to calculate differential cross sections for the reactions. For four-atom reactions, I will show the fully converged integral cross sections for the exchange reactions in the H + D2O and isotopically substituted systems. Because it is necessary to trate both OD bonds in D2O as reactive bonds, it is much more expensive computationally to study these exchange reactions accurately. For six-atom reactions, I will present some recent quantum dynamics results for the H + CD4 and isotopically substituted reactions on a potential energy surface which was just constructed by using modified Shepard interpoliation method.
Document Type会议论文
Corresponding AuthorDong Hui Zhang
Recommended Citation
GB/T 7714
Zhang DH,Dong Hui Zhang. Quantum Dynamics Studies of Chemical Reactions: From Triatomic to Polyatomic Systems[C],2009:IL05/2.
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