| Cl-ClO催化循环圈的从头算研究 |
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| 引用本文： | 毛连港,邴单,赵永芳,李根全,李新营,蒿凤有,刘凤丽.Cl-ClO催化循环圈的从头算研究[J].原子与分子物理学报,2006,23(3):397-404. |
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| 作者姓名： | 毛连港 邴单 赵永芳 李根全 李新营 蒿凤有 刘凤丽 |
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| 作者单位： | 1. 哈尔滨工业大学物理系凝聚态科学与技术研究中心,哈尔滨,150001
2. 南阳师范学院物理系,南阳,473061 |
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| 基金项目： | 国家自然科学基金(10274015) |
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| 摘 要： | 采用分子轨道从头算方法,在B3LYP/6-311 G(3df)和G2水平上研究了极地平流层臭氧损耗的一个基本过程.计算结果明显支持Cl-ClO催化循环圈机理,并且从能量角度解释了了臭氧破坏的基本原因.还对循环圈中各个反应的反应能,生成焓,相对吉布斯自由能做了计算,计算结果相互协调都说明了Cl-ClO催化循环圈破坏臭氧机理的正确性.
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| 关 键 词： | 极地平流层臭氧损耗 Cl-ClO催化循环圈 从头算 |
| 文章编号： | 1000-0364（2006）03-0397-08 |
| 收稿时间： | 4/8/2005 12:00:00 AM |
| 修稿时间： | 2005-04-08 |
An ab initio study on the chemical reactions in the Cl-ClO catalytic cycle |
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| MAO Lian-gang,BING Dan,ZHAO Yong-fang,LI Gen-quan,LI Xin-ying,HAO Feng-you,LIU Feng-li.An ab initio study on the chemical reactions in the Cl-ClO catalytic cycle[J].Journal of Atomic and Molecular Physics,2006,23(3):397-404. |
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| Authors: | MAO Lian-gang BING Dan ZHAO Yong-fang LI Gen-quan LI Xin-ying HAO Feng-you LIU Feng-li |
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| Institution: | Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China;Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China;Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China;Department of Physics, Nanyang Normal University, Nanyang 473061,P.R.China;Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China;Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China;Center for Condensed Matter Science and Technology, Department of Physics,Harbin Institute of Technology, Harbin 150080,P.R.China |
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| Abstract: | One of processes of the ozone depletion in the polar stratosphere is investigated by using an ab initio calculation at the B3LYP/6-311 G(3df) and the G2 levels.The calculated result obviously supported the theory on destroying ozone mechanism of the Cl-ClO catalytic cycle,and explained basic reason of the destroying ozone from the energy point of view.The reactional energy,the enthalpy of formation,and relative Gibbs free energy of the reactions in the Cl-ClO catalytic cycle are calculated exactly,and provided thermodynamics quantities for the reactions in the Cl-ClO catalytic cycle. |
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| Keywords: | Ozone depletion in polar stratosphere Cl-ClO catalytic cycle ab initio calculation |
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