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题名: Theoretical study of the C-2((1)Sigma(+)(g),(3)Pi(u))+H2O reaction mechanism
作者: Wang, JH;  Han, KL;  He, GZ;  Li, ZJ;  Morris, VR
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2003-11-20
DOI: 10.1021/jp0345912
卷: 107, 期:46, 页:9825-9833
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The reaction of C-2 with water and the possible subsequent reactions have been investigated using ab initio methods. Species involved in the reactions on both singlet and triplet potential energy surfaces were optimized at both Moller-Plesset correlation energy correction truncated at second-order (MP2) and quadratic configuration interaction including single and double substitution (QCISD) levels in conjunction with the 6-311++G** basis set. Single point calculations were performed using coupled cluster theory including single, double, and triple substitutions (CCSD(T)) in conjunction with the 6-311++G(d,pd) basis set with the geometry optimized at the MP2/6-311++G** level. On the basis of computational energetic results at the CCSD(T)/6-311++G(d,pd)//MP2/6-311++G** plus zero point energy correction level of theory the association reaction channel on the singlet surface dominates over the H-abstraction channel on both singlet and triplet surfaces. The most feasible reaction following the formation of association intermediate (CCOH2) is the intramolecular hydrogen migration leading to hydroxyethyne (HCCOH). Rearrangement of HCCOH can lead to several other isomer intermediates. Elimination of atomic and molecular hydrogen from HCCOH, CCOH2, and other isomer intermediates is also surveyed. The implication of our computational results regarding the reaction of C-2 with H2O in interstellar space and combustion process is discussed.
关键词[WOS]: QUADRATIC CONFIGURATION-INTERACTION ;  INTRINSIC REACTION COORDINATE ;  ELECTRON CORRELATION ;  REACTION PATHS ;  MP2 ENERGY ;  MOLECULES ;  ALGORITHMS ;  RADICALS ;  GRADIENT ;  KINETICS
语种: 英语
WOS记录号: WOS:000186574600011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138222
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Illinois, Dept Atmospher Sci, Urbana, IL 61801 USA
3.Howard Univ, Dept Chem, Washington, DC 20059 USA

Recommended Citation:
Wang, JH,Han, KL,He, GZ,et al. Theoretical study of the C-2((1)Sigma(+)(g),(3)Pi(u))+H2O reaction mechanism[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(46):9825-9833.
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