Ab initio study of the addition of atomic carbon with water
學年 87
學期 2
出版（發表）日期 1999-06-01
作品名稱 Ab initio study of the addition of atomic carbon with water
作品名稱（其他語言）
著者 Hwang, Der-Yan; Mebel, Alexander M; Wang, Bo-Cheng
單位 淡江大學化學學系
出版者 Amsterdam: Elsevier BV
著錄名稱、卷期、頁數 Chemical Physics 244(2-3), pp.143-150
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.
關鍵字 Atomic carbon;Water;Potential energy surface
語言 en
ISSN 0301-0104
期刊性質 國外
收錄於
產學合作
通訊作者 Hwang, Der-Yan
審稿制度
國別 NLD
公開徵稿
出版型式 紙本
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