Ab initio study of the addition of atomic carbon with water

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/61497

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題名:	Ab initio study of the addition of atomic carbon with water
作者:	Hwang, Der-Yan;Mebel, Alexander M;Wang, Bo-Cheng
貢獻者:	淡江大學化學學系
關鍵詞:	Atomic carbon;Water;Potential energy surface
日期:	1999-06
上傳時間:	2013-05-31 11:35:27 (UTC+8)
出版者:	Amsterdam: Elsevier BV
摘要:	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.
關聯:	Chemical Physics 244(2-3), pp.143-150
DOI:	10.1016/S0301-0104(99)00156-1
顯示於類別:	[化學學系暨研究所] 期刊論文

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