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硫在氢气中的燃烧反应在气象化学、燃烧反应和大气污染中都扮演着重要的角色,近年来一直受到广泛关注,其逆反应也渐渐成为人们的研究对象.以Lu¨等得到的精确势能面(Lu¨S J,Zhang P Y,Han K L,He G Z 2012 J.Chem.Phys.136 94308)为基础,用准经典轨线法对交换反应H(D)+SH/SD的动力学性质进行了研究.计算了包括反应截面、速率常数、不透明函数、产物振动和转动分布等在内的标量性质和包括产物散射方向、转动角动量定向和取向性质在内的矢量性质.详细分析了碰撞能量和同位素效应对反应H(D)+SH/SD的动力学性质的影响.结果表明,随着碰撞能量的增加,反应截面逐渐增大,产物的后向散射逐渐减弱,产物转动角动量的取向和定向性质逐渐增强;另外,同位素效应对反应的动力学性质也有明显的影响.以反应动力学性质和势能面为基础,详细讨论了反应H(D)+SH/SD的反应机制.
The combustion reaction of sulfur in hydrogen plays an important role in meteorological chemistry, combustion reaction and atmospheric pollution, and has been widely concerned in recent years, and its reverse reaction has gradually become the research object of people. The exact potential energy surface (Lu ¨ SJ, Zhang PY, Han KL, He GZ 2012 J. Chem. Phys. 136 94308), the kinetic properties of exchange reaction H (D) + SH / SD were studied by quasi-classical trajectory method The scalar properties including reaction cross section, rate constant, opacity function, product vibration and rotation distribution, as well as the vectorial properties including the direction of scattering and the direction and orientation of rotational angular momentum were calculated.The effects of collision energy and isotope Effect on the kinetic properties of reaction H (D) + SH / SD.The results show that with the increase of collision energy, the cross section of reaction gradually increases, the backscattering of the product gradually decreases, and the orientation and orientation of the rotational angular momentum In addition, the isotope effect also has a significant effect on the kinetic properties of the reaction.The reaction mechanism of the reaction H (D) + SH / SD is discussed in detail based on the reaction kinetic properties and the potential energy surface.