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理论研究所的支持。 和计算化学程序的理论研究 化学反应动力学 他的两个主要研究领域是 求解广义特征值问题的迭代方法和经典的 表面光化学过程的轨迹模拟。 新的高效 数值方法将用于计算束缚和共振 大气和燃烧系统的光谱，以及 预离解体系的吸收光谱。 表面对准 光化学过程将用经典轨迹进行研究 吸附物-吸附物和吸附物-基质相互作用的模拟。 这项工作的关注点是理解光谱和动力学 大分子系统的性质，在气相和表面上。 光诱导化学的细节，一般来说， 光解离，特别是，依赖于相互作用能 在系统中的原子之间。然而，要关联起来并不简单 这些反应产物的身份和能量 分销这些产品。 在这方面进行的研究 项目将加强对相关关系的理解， 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.