期刊論文
| 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 | en |
| ISSN | 0301-0104 |
| 期刊性質 | 國外 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25478 ) |