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OH基与乙炔(乙烯)的反应是控制大气中OH基浓度的重要化学反应。对反应OH+C_2H_2,1975年Davis等用FP-RF技术测定了反应的速率常数。1977年,Perry又用同样方法对该反应作出了研究;结果表明,此反应的速率常数强烈地依赖于压力,与Davis等人的实验结果不符。对反应OH+C_2H_4,Atkinson等人的实验研究表明,压力在30.0kPa以下,反应的速率常数随压力而改变;而在30.0—88.4 kPa之间,与压力无关.这与前人的结果不同。两个反应的产物也因温度不同而异.此外,上述反应一般是在近101kPa下发生的,而实验结果大多是在低压下获得的。且目前尚无直接的理论计算结果。为此,我们在从头算水平上用统计热力学方法,对反应
The reaction of OH groups with acetylene (ethylene) is an important chemical reaction that controls the concentration of OH groups in the atmosphere. For reaction OH + C_2H_2, Davis et al. Used the FP-RF technique in 1975 to determine the reaction rate constant. In 1977, Perry used the same method to study the reaction; the results show that the rate constant of this reaction strongly depends on the pressure, which is inconsistent with the experimental results of Davis et al. Experimental studies on the reaction OH + C_2H_4, Atkinson et al. Showed that the pressure rate was below 30.0 kPa and the rate constant of the reaction changed with pressure, whereas it was independent of the pressure at 30.0-88.4 kPa, which was different from the previous one. The product of the two reactions also varies depending on the temperature. In addition, the above reaction generally occurs at about 101 kPa, and the experimental results are mostly obtained at a low pressure. And there is no direct theoretical calculation. To this end, we use abstraction thermodynamics on the ab initio level, on the response