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標題
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Ab initio study of the addition of atomic carbon with water |
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學年
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87 |
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學期
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2 |
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出版（發表）日期
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1999/06/01 |
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作品名稱
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Ab initio study of the addition of atomic carbon with water |
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作品名稱（其他語言）
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著者
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Hwang, Der-Yan; Mebel, Alexander M; Wang, Bo-Cheng |
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單位
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淡江大學化學學系 |
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出版者
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Amsterdam: Elsevier BV |
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著錄名稱、卷期、頁數
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Chemical Physics 244(2-3), pp.143-150 |
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摘要
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Potential energy surface for the C()/C()+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()+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. |
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關鍵字
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Atomic carbon;Water;Potential energy surface |
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語言
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英文 |
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ISSN
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0301-0104 |
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期刊性質
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國外 |
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收錄於
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產學合作
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通訊作者
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Hwang, Der-Yan |
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審稿制度
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國別
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荷蘭 |
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公開徵稿
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出版型式
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紙本 |