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
|
1999/06/01 |
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
|
英文 |
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
|
荷蘭 |
公開徵稿
|
|
出版型式
|
紙本 |