Bimolecular Reaction Dynamics

丹诺伊豪泽是由理论和 计算化学计划继续他的研究量子 四原子反应的分子动力学计算。 述的方法 发展将涉及与时间相关的模拟与空间网格 减少，和基于过滤器对角化的混合方法。 关键 将选择基元燃烧反应作为应用。 一 这项研究的一小部分将涉及扩大 过滤对角化方法的半经典方法，这是 通常用于具有更多自由度的系统。 现代动力学方法将被开发和应用于研究 四原子化学反应 这类反应对于 环境化学和燃烧化学领域。 方法学 还将开发对多于四个原子的反应的扩展， 因为更大规模的反应对于阐明，例如， 表面化学现象

Dan Neuhauser is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on quantum molecular dynamics calculations of four-atom reactions. The method development will involve time-dependent simulations with spatial-grid reduction, and a Filter-Diagonalization-based hybrid approach. Crucial elementary combustion reactions will be chosen as the applications. A smaller portion of this research will concern extension of the Filter-Diagonalization method to semiclassical methodology, which is routinely employed for systems with many more degrees of freedom. Modern dynamical methods will be developed and applied to the study of four-atom chemical reactions. This class of reactions is fundamental to the fields of enviromental and combustion chemistry. Methodological extensions to reactions of more than four atoms will also be developed, since larger scale reactions are of interest in elucidating, for example, surface chemistry phenomena.