Trajectory calculations for the reaction K + HBr → KBr + H in the eV-region

Title of program: CLASSICAL TRAJECTORIES 324 Catalogue Id: AAGI_v1_0 Nature of problem A series of three-dimensional classical kinematic computer trajectory calculations have been made on the exothermic exchange reaction K+HBR - KBr+H, deltaH=-0.206eV. The total reaction cross section for the formation of KBR, as well as the angular distribution of non-reactive scattered K was obtained as a function of initial relative kinetic energy, which was varied between 0.03 and 30eV. Versions of this program held in the CPC repository in Mendeley Data AAGI_v1_0; CLASSICAL TRAJECTORIES 324; 10.1016/0010-4655(72)90053-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)程序名称：经典轨迹（CLASSICAL TRAJECTORIES）324 目录编号：AAGI_v1_0 问题本质 针对放热交换反应K + HBr → KBr + H（ΔH=-0.206eV），已开展一系列三维经典运动学计算机轨迹计算。本研究获取了KBr生成的总反应截面，以及非反应散射钾原子的角分布随初始相对动能的变化关系，初始相对动能的取值范围为0.03~30eV。 Mendeley数据中CPC程序库所收录的该程序版本：AAGI_v1_0；经典轨迹324；10.1016/0010-4655(72)90053-7 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）