Bimolecular Reaction Dynamics

Dan Neuhauser得到了理论与计算化学项目的资助，继续他在四原子反应的量子分子动力学计算方面的研究。该方法的开发将涉及具有空间网格缩减的时间相关模拟，以及基于滤波器对角化的混合方法。将选择关键的基本燃烧反应作为应用。本研究的一小部分将关注将滤波对角化方法扩展到半经典方法，这通常用于具有更多自由度的系统。现代动力学方法将得到发展，并应用于四原子化学反应的研究。这类反应是环境化学和燃烧化学领域的基础。还将发展四原子以上反应的方法扩展，因为更大规模的反应对阐明，例如表面化学现象很有兴趣。

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.