教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌WANG, BO-CHENG (瀏覽個人網頁)

標題:Ab initio study of the addition of atomic carbon with water
學年87
學期2
出版(發表)日期1999/06/15
作品名稱Ab initio study of the addition of atomic carbon with water
作品名稱(其他語言)
著者黃德彥; Hwang, Der-yan; Mebel, A. M.; 王伯昌; Wang, B. C.
單位淡江大學化學學系
出版者Elsevier
著錄名稱、卷期、頁數Chemical physics 244(2-3), pp.143-149
摘要Potential energy surface for the C(Full-size image (<1 K))/C(Full-size image (<1 K))+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(Full-size image (<1 K))+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
語言英文
ISSN0301-0104
期刊性質國外
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