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
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