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

这笔赠款是由计算科学和工程倡议下的理论和计算化学计划资助的。它的目的是研究简单的化学反应的全量子力学细节，以了解当一个原子与一个双原子分子反应时发生的复杂变化。这项研究的一般领域被国家研究委员会在其最近的报告“化学中的机会”中挑出来，作为化学中最重要的悬而未决的问题之一。最近发展起来的绝热调节主轴超球面(APH)坐标形式将被用于研究三体重排过程。用精确的势能面计算D+H2=Hd+H和e++H=Ps+p+体系的精确三维反应散射截面。这些结果将被用于解释在其他研究实验室获得的现有和未来的实验数据。对于系统F+H2=HF+H和LiH+F=Li+HF，精确的S矩阵将在总角动量的几个值下确定。这项工作涉及俄克拉荷马州帕克教授的研究小组和洛斯阿拉莫斯科学实验室的拉塞尔·帕克博士之间的密切合作。

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.