Quantum Reactive Scattering in Three Dimensions Using Hyperspherical (APH) Coordinates (Chemistry)

该补助金由理论和计算 计算科学和 工程倡议。 它的目的是学习简单 化学反应的全部量子力学细节，以获得 理解当一个人的行为发生变化时， 原子与双原子分子反应。 这片区域的大致面积 国家研究理事会特别挑选了一项研究 在其最近的报告《化学中的机会》中， 化学中最重要的未解决问题。 最新研制的绝热调节主轴 超球面（APH）坐标形式主义将用于研究 三体重排过程。 精确三维 反应散射截面将计算为 系统D + H2 = HD + H和e+ + H = Ps + p+，使用精确的 势能面。 结果将用于 解释现有的和未来的实验数据， 其他研究实验室。 此外，精确S-矩阵将是 在总角动量的几个值下确定， 系统F + H2 = HF + H和LiH + F = Li + HF。 工作 涉及到帕克教授的 俄克拉荷马州的研究小组和洛杉矶的拉塞尔·帕克博士的研究小组 阿拉莫斯科学实验室

This grant is funded from the Theoretical and Computational Chemistry program under the Computational Science and Engineering Initiative. Its purpose is to study simple chemical reactions in full quantum-mechanical detail to gain understanding of the complex changes that take place when an atom reacts with a two-atom molecule. The general area of this research has been singled out by the National Research Council in its recent report, "Opportunities in Chemistry," as one of the most important unsolved problems in chemistry. The recently developed Adiabatically adjusting Principal axis Hyperspherical (APH) coordinate formalism will be used to study three-body rearrangement processes. Exact three-dimensional reactive scattering cross sections will be calculated for the systems D + H2 = HD + H and e+ + H = Ps + p+, using accurate potential energy surfaces. The results will be used to interpret existing and future experimental data obtained at other research laboratories. Also, exact S-matrices will be determined at several values of the total angular momentum for the systems F + H2 = HF + H and LiH + F = Li + HF. The work involves close collaboration between Professor Parker's research group at Oklahoma and that of Dr. Russell Pack at Los Alamos Scientific Laboratory.