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

使用超球面 (APH) 坐标进行三维量子反应散射（化学）

• 批准号: 8706385
• 负责人: Gregory Parker
• 金额: $ 25.35万
• 依托单位: University of Oklahoma Norman Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-09-01 至 1991-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8706385&HistoricalAwards=false
• 关键词: Quantum; Reactive; Scattering; Three; Dimensions

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.

这笔赠款由计算科学与工程计划下的理论和计算化学项目资助。 其目的是研究完整的量子力学细节中的简单化学反应，以了解原子与二原子分子反应时发生的复杂变化。 国家研究委员会在其最近的报告《化学的机遇》中指出，这项研究的总体领域是化学中最重要的未解决问题之一。 最近开发的绝热调整主轴超球面（APH）坐标形式将用于研究三体重排过程。 将使用精确的势能面计算 D + H2 = HD + H 和 e+ + H = Ps + p+ 系统的精确三维反应散射截面。 结果将用于解释其他研究实验室获得的现有和未来的实验数据。 此外，精确的 S 矩阵将在系统 F + H2 = HF + H 和 LiH + F = Li + HF 的总角动量的几个值处确定。 这项工作需要帕克教授在俄克拉荷马州的研究小组和洛斯阿拉莫斯科学实验室的拉塞尔·帕克博士的研究小组之间的密切合作。