| Summary: | 碩士 === 國立東華大學 === 化學系 === 106 === Reaction dynamics of ground-state atomic silicon (Si; 3P) with singlet1,3-butadiene(C4H6) under single-collision conditions are studied theoretically. Electronic structure calculations suggest the formation of singlet SiC4H4 isomers along with molecule hydrogen via singlet SiC4H6 collision complexes, which then proceed through intersystem crossing from triplet to singlet potential energy surface. All possible reaction products are either cyclic or linear structure. The complexes, intermediates, transition states, and elimination products are optimized at the level of B3LYP/cc-pVTZ. Furthermore, the energies are calculated by CCSD(T)/pVTZ, CCSD(T)/pVDZ, and CCSD(T)/pVQZ, which are extrapolated to complot basis set limit, CCSD(T)/CBS with zero-point energy corrections from B3YLP/cc-pVTZ level.
Last, the most probable pathways can be predicted by calculating RRKM rate constants.
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