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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25478


    Title: Ab initio study of the addition of atomic carbon with water
    Authors: 黃德彥;Hwang, Der-yan;Mebel, A. M.;王伯昌;Wang, B. C.
    Contributors: 淡江大學化學學系
    Keywords: Atomic carbon;Water;Potential energy surface
    Date: 1999-06-15
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: Potential energy surface for the C(Full-size image (<1 K))/C(Full-size image (<1 K))+H2O reaction has been studied at various levels of theory including CCSD(T)/6-311+G(3df,2p) at the MP2/6-31G(d,p) and QCISD/6-311G(d,p) optimized geometries. The reaction is shown to proceed by the carbon atom addition to form C–OH2 followed by the H-shift leading to hydroxycarbene (HCOH). Hydroxycarbenes formed at this stage can easily isomerize to formaldehyde or decompose to H2+CO. The triplet C(Full-size image (<1 K))+H2O reaction exhibits a higher barrier than the singlet one but can also produce the singlet products via a conical intersection in HCOH, as computed at the CASSCF/6-311+G(d,p) level.
    Relation: Chemical physics 244(2-3), pp.143-149
    DOI: 10.1016/S0301-0104(99)00156-1
    Appears in Collections:[化學學系暨研究所] 期刊論文

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