Ab initio study of the addition of atomic carbon with water

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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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