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首页> 外文期刊>The Journal of Chemical Physics >THEORETICAL STUDY OF THE EFFECT OF REAGENT ROTATION ON THE REACTION OF F+H-2(NU=0,J)
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THEORETICAL STUDY OF THE EFFECT OF REAGENT ROTATION ON THE REACTION OF F+H-2(NU=0,J)

机译：试剂旋转对F + H-2（NU = 0，J）反应影响的理论研究

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Quasiclassical calculations on the Muckerman V potential energy surface were carried out on the reaction F+H-2(nu=0, J)-->FH+H at a relative energy of 2 kcal/mol for J=0 to 10. This surface is, to use the classification of Levine and co-workers, very oblate; for a given distance R(c.m.) from F to the center of mass of H-2 the potential energy is much lower for the collinear configuration (chi=0) than for the perpendicular configuration (chi=90 deg). The goal of the work was to understand the effect of molecular rotation on such an extremely oblate surface. It proved useful to decompose the reactive cross section Q(R)(J) into the product of a hitting cross section Q(hit)(not equal)(J) for F hitting H-2 times the probability P-R(J) of reaction occurring once F hits H-2. Both Q(hit)(not equal)(J) and P-R(J) go through minima at J approximate to 4-5. We determined that Q(hit)(not equal)(J=0) is increased by about a factor of 2 by ''reorientation'' of the H-2 molecule towards a linear configuration by the F atom as it approaches. For J>0 Q(hit)(not equal)(J) declines due both to loss of this reorientation effect as well as to the more oblique approach of the trajectory to the reactant valley. Many trajectories bounce off the repulsive wall near chi=90 deg before the F atom can hit H-2; this effect has been discussed by other authors. The initial decline of P-R(J) with J is due to a relatively unusual feature of the potential surface, whereby rotation of the H-2 molecule away from a linear F-H-H configuration can easily switch the system from the product region back to the reactant region of the system. Both Q(hit)(not equal)(J) and P-R(J) increase above J=5 because the H-2 molecule now has enough rotational energy to rotate through the barrier at chi=90 deg rather than bounce off it. (C) 1995 American Institute of Physics. [References: 70]
机译：在Muckerman V势能面上的准经典计算是在反应F + H-2（nu = 0，J）-> FH + H上以2 kcal / mol的相对能量对J = 0到10进行的。表面上，按照莱文和同事的分类，非常扁平;对于从F到H-2质心的给定距离R（c.m。），共线配置（chi = 0）的势能比垂直配置（chi = 90度）低得多。这项工作的目的是了解分子旋转在如此平坦的表面上的作用。对于F击中H-2乘以反应概率PR（J），将反应截面Q（R）（J）分解为击中截面Q（hit）（不等于）（J）的乘积是有用的当F击中H-2时发生。 Q（hit）（不等于）（J）和P-R（J）都经过J处的最小值，大约为4-5。我们确定，当H-2分子接近时，H-2分子朝向线性构型的``重新定向''使Q（hit）（不等于）（J = 0）增加约2倍。当J> 0时，Q（hit）（不相等）（J）下降是由于失去了这种重新定向效果以及轨迹向反应物谷的更倾斜途径所致。在F原子撞击H-2之前，许多轨道在chi = 90度附近从排斥壁反弹。这种影响已经被其他作者讨论过。 PR（J）随J的初始下降是由于势能表面的相对不寻常的特征，因此H-2分子从线性FHH构型旋转出来可以轻松地将系统从产物区域切换回反应物区域系统的。 Q（hit）（不等于）（J）和P-R（J）都增加到J = 5以上，这是因为H-2分子现在具有足够的旋转能，能够以chi = 90度旋转通过势垒，而不是从其反弹。 （C）1995年美国物理研究所。 [参考：70]

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