Modern Approaches to Gas-Phase Quantal Molecular Reactions

气相量子分子反应的现代方法

• 批准号: 9314320
• 负责人: Daniel Neuhauser
• 金额: $ 24万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-03-01 至 1997-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9314320&HistoricalAwards=false
• 关键词: Modern; Approaches; Gas; Phase; Quantal

9314320 Neuhauser Univ. Cal. Los Angeles This project in diatom-diatom reactive scattering theory is supported by the NSF Theoretical and Computational Chemistry Program. Exact, coupled-channel, state-to-state, quantum scattering, calculations will be carried out for gas phase reactions of diatomic molecules taking explicit account of all six degrees of internal freedom. Improved computational methods will be developed, in particular, a time-dependent and an equivalent time-independent flux-amplitude method, use of absorbing potentials, and an improved filter algorithm for the accurate computation of eigenvectors whose eigenvalues lie within a selected range. The first application of the theory will be to the reaction of molecular hydrogen with the hydroxyl radical. This research project develops improved computational methods for predicting the detailed behavior of a very simple chemical reaction. Rigorous quantum mechanical calculations will be carried out for a four-atom system. The goal is to obtain a detailed and precise picture of the atomic events that occur. This fundamental knowledge, which is difficult and expensive to extract from laser spectroscopy and other laboratory experiments, provides detailed information that serves to test various simplifying mathematical approximations used for practical calculations for gas phase reactions of larger molecules. The reaction of molecular hydrogen with the hydroxyl radical is itself of interest because it is an important step in the chain reaction that occurs during the combustion of hydrogen gas.

这个硅藻-硅藻反应散射理论的项目是由美国国家科学基金会理论和计算化学计划支持的。精确的，耦合通道，状态到状态，量子散射，计算将进行双原子分子的气相反应，明确考虑所有六个内部自由度。将开发改进的计算方法，特别是时间相关的和等效的时间无关的通量振幅法，利用吸收势，以及用于精确计算特征值在选定范围内的特征向量的改进滤波算法。该理论的第一个应用将是氢分子与羟基自由基的反应。这个研究项目开发了改进的计算方法来预测一个非常简单的化学反应的详细行为。将对四原子系统进行严格的量子力学计算。目标是获得发生的原子事件的详细和精确的图像。这些基础知识，从激光光谱和其他实验室实验中提取是困难和昂贵的，提供了详细的信息，用于测试各种简化的数学近似，用于大分子气相反应的实际计算。氢分子与羟基自由基的反应本身就很有趣，因为它是氢气燃烧过程中链式反应的一个重要步骤。