教師資料查詢 | 類別: 期刊論文 | 教師: 楊淑君 SHU-CHUN YANG (瀏覽個人網頁)

標題: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
語言英文
ISSN0009-2614
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
國別荷蘭
公開徵稿
出版型式紙本
相關連結
Google+ 推薦功能,讓全世界都能看到您的推薦!