| Reaction mechanism of CO2 with Ca atom : A theoretical study | |
|---|---|
| 學年 | 89 |
| 學期 | 1 |
| 出版（發表）日期 | 2000-12-01 |
| 作品名稱 | Reaction mechanism of CO2 with Ca atom : A theoretical study |
| 作品名稱（其他語言） | |
| 著者 | Hwang, Der-yan; Mebel, Alexander M. |
| 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 Letters 331(5-6), pp.526-532 |
| 摘要 | Ab initio G2M(MP2) and CCSD(T)/6-311 + G(3df)//MP2/6-31G(d) calculations show that the Ca +CO2 reaction proceeds by formation of a C2v-symmetric cyclic CaOCO molecule, 1 kcal/mol below the reactants, with the initial reaction step barrier of about 13 kcal/mol. Then, CaOCO dissociates to the CaO +CO products without exit barrier. The total reaction endothermicity is calculated as 35.4 and 40.4 kcal/mol at the G2M(MP2) and CCSD(T)/ 6-311+ G(3df)//QCISD/6-311G(d) levels, respectively. The reverse CaO +CO reaction is predicted to occur without barrier and can rapidly produce Ca +CO2. The reaction mechanisms of di€erent alkali earth metals with carbon dioxide are compared. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 0009-2614 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 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 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/61705 ) |
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