Theoretical Studies of Spectroscopy and Dynamics of Molecular Systems

光谱学和分子系统动力学的理论研究

• 批准号: 9713995
• 负责人: Hua Guo
• 金额: $ 1.72万
• 依托单位: University of Toledo
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-01-01 至 1998-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9713995&HistoricalAwards=false
• 关键词: Theoretical; Studies; Spectroscopy; Dynamics; Molecular

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.

托莱多大学的郭华得到了美国国家科学基金会理论和计算化学项目的支持，用于化学反应动力学的理论研究。 他的两个主要研究领域是求解广义本征问题的迭代方法和表面光化学过程的经典轨迹模拟。 新的有效数值方法将用于计算大气和燃烧系统的束缚光谱和共振光谱，以及预解离系统的吸收光谱。 将通过吸附物-吸附物和吸附物-基质相互作用的经典轨迹模拟来研究表面对准光化学过程。 这项工作的重点是了解气相和表面大分子系统的光谱和动力学特性。 一般来说，光诱导化学的细节，特别是光解离的细节，取决于系统中原子之间的相互作用能。然而，将这些与反应产物的特性以及这些产物的能量分布相关联并不简单。 该项目正在进行的研究将增强对相关关系的理解并激发新的实验探索。