Quantum Intramolecular Dynamics

罗伯特·怀亚特教授是德克萨斯大学奥斯汀分校化学系的教授，他获得了美国国家科学基金会理论与计算化学项目的资助，从事小多原子分子光谱、动力学和反应的理论研究。该基金支持的工作主要涉及光谱学和随时间变化的振动动力学；它分为三个主要主题。首先，研究了三种典型分子的高能振动谱和动力学。其次，新的数学和计算方法正在开发，以有效地处理第一个主题中出现的具有挑战性的计算。在第三个主题中，为了能够研究非常大的分子系统，正在进行新的理论方法的研究。在这项资助下开展的工作的各个部分之间的共同主题是获得有关振动激发态演化的时间、空间和能量方面的信息和理解。分子的动力学性质和光谱是组成分子的电子和原子核相互作用的结果。支持研究的一个目标是了解如何从分子动力学和光谱知识中提取有关这些基本相互作用的信息。

Professor Robert E. Wyatt at the Department of Chemistry, University of Texas at Austin, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for theoretical studies of the spectra, dynamics, and reactions of small polyatomic molecules. The work supported under this grant is specifically concerned with spectroscopy and with time-dependent vibrational dynamics; it is divided into three main topics. First, there is the study of the high energy vibrational spectra and dynamics of three representative molecules. Second, new mathematical and computational methods are being developed for the efficient treatment of the challenging computations which occur in the first topic. In the third topic, research is being carried out on new theoretical methods which are required in order to be able to study very large molecular systems. The common theme which links the various parts of the work being carried out under this grant is to obtain information about and understanding of the time, spatial, and energetic aspects of the evolution of vibrationally excited states. The dynamical properties and the spectra of molecules are consequences of the way in which the electrons and the nuclei which compose the molecule interact with each other. A goal of the supported research is to learn how information about these fundamental interactions can be extracted from a knowledge of the molecular dynamics and spectra.