Cl-ClO催化循环圈的从头算研究
Cl-ClO최화순배권적종두산연구
An ab initio study on the chemical reactions in the Cl-ClO catalytic cycle
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2006年 3期 397-404 ,共8页

    毛连港%邴单%赵永芳%李根全%李新营%蒿凤有%刘凤丽

    모련항%병단%조영방%리근전%리신영%호봉유%류봉려

    极地平流层臭氧损耗%Cl-ClO催化循环圈%从头算 極地平流層臭氧損耗%Cl-ClO催化循環圈%從頭算
    겁지평류층취양손모%Cl-ClO최화순배권%종두산
    Ozone depletion in polar stratosphere%Cl-ClO catalytic cycle%ab initio calculation
    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.
    채용분자궤도종두산방법,재B3LYP/6-311+G(3df)화G2수평상연구료겁지평류층취양손모적일개기본과정.계산결과명현지지Cl-ClO최화순배권궤리,병차종능량각도해석료료취양파배적기본원인.환대순배권중각개반응적반응능,생성함,상대길포사자유능주료계산,계산결과상호협조도설명료Cl-ClO최화순배권파배취양궤리적정학성.
    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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