期刊論文
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 ) |