Theoretical Studies of Spectroscopy and Dynamics of Molecular Systems

托莱多大学的郭华得到了美国国家科学基金会化学反应动力学理论研究项目的支持。他的两个主要研究领域是求解广义特征问题的迭代方法和表面光化学过程的经典轨迹模拟。新的有效的数值方法将被用来计算大气和燃烧系统的束缚谱和共振谱，以及预解离系统的吸收光谱。表面取向的光化学过程将用吸附-吸附和吸附-底物相互作用的经典轨迹模拟来研究。这项工作的重点是了解大分子体系在气相和表面上的光谱和动力学性质。一般来说，光诱导化学的细节，特别是光解离的细节，取决于体系中原子之间的相互作用能。然而，要将这些与反应产物的特性和这些产物上的能量分布联系起来并不容易。本项目正在进行的研究将增进对相关关系的理解，并激发新的实验探索。

Hua Guo at the University of Toledo is supported by the NSF Theoretical and Computational Chemistry Program for theoretical investigations of chemical reaction dynamics. His two major areas of research are iterative methods for solving generalized eigenproblems and classical trajectory simulations of surface photochemical processes. New efficient numerical methods will be used to calculate both bound and resonant spectra of systems of atmospheric and combustion interest, as well as absorption spectra of predissociative systems. Surface-aligned photochemical processes will be studied with classical trajectory simulations of adsorbate-adsorbate and adsorbate-substrate interactions. The concern of this work is understanding the spectroscopic and dynamical properties of large molecular systems, in the gas phase and on surfaces. The details of photo-induced chemistry, in general, and of photodissociation, in particular, depend on the interaction energies among the atoms in the system. However, it is not simple to correlate these to the identity of the reaction products and to the energy distribution over these products. The studies being carried out in this project will enhance the understanding of the relevant relationships and stimulate new experimetnal explorations.