Quantum Intramolecular Dynamics

量子分子内动力学

• 批准号: 9421090
• 负责人: Robert Wyatt
• 金额: $ 32.9万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-02-01 至 1999-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9421090&HistoricalAwards=false
• 关键词: Quantum; Intramolecular; Dynamics

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.

Robert E.怀亚特在化学系， 得克萨斯州奥斯汀，是由赠款的理论和 计算化学计划在NSF的理论研究， 光谱，动力学和小的多原子分子的反应。工作 在这项资助下，特别关注光谱学 并与时间相关的振动动力学;它分为三个 主要议题。第一，研究高能振动 三种代表性分子的光谱和动力学。二是新 数学和计算方法正在开发中， 有效处理的挑战性计算发生在 第一个话题。在第三个专题中，正在研究新的 理论方法，这是必要的，以便能够研究非常 大分子系统连接各个部分的共同主题 根据这项赠款正在进行的工作是获得信息 关于和理解的时间，空间，和能源方面的 振动激发态的演化 分子的动力学性质和光谱是 组成分子的电子和原子核 相互影响。支持研究的一个目标是学习 如何提取这些基本相互作用的信息 从分子动力学和光谱的知识。