淡江大學機構典藏:Item 987654321/61497
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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/61497


    Title: Ab initio study of the addition of atomic carbon with water
    Authors: Hwang, Der-Yan;Mebel, Alexander M;Wang, Bo-Cheng
    Contributors: 淡江大學化學學系
    Keywords: Atomic carbon;Water;Potential energy surface
    Date: 1999-06
    Issue Date: 2013-05-31 11:35:27 (UTC+8)
    Publisher: Amsterdam: Elsevier BV
    Abstract: Potential energy surface for the C()/C()+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()+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.143-150
    DOI: 10.1016/S0301-0104(99)00156-1
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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