Quantum Mechanical Studies of Intramolecular Dynamics

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 该资助项下的支持专门与光谱学有关 和随时间变化的振动动力学。 它分为四个专题： (1)苯的量子动力学和光谱学;（2）多时间尺度 甲酰氟的分子内动力学;（3）状态特异性和 解离动力学氟仿;和（4）提取内部 大矩阵的本征态 将所进行的工作的各个部分联系起来的共同主题 根据这项补助金，是为了获得信息和了解 时间，空间，和能量方面的演变， 振动激发态 动力学性质和光谱 分子的数量是 电子和 构成分子的原子核 相互影响。的目标 支持的研究是了解这些信息如何 基本的相互作用可以从知识中提取， 分子动力学和光谱。

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 time-dependent vibrational dynamics. It is divided into four topics: (1) quantum dynamics and spectroscopy of benzene; (2) multiple timescale intramolecular dynamics of formyl fluoride; (3) state specificity and dissociation dynamics fluoroform; and (4) extraction of interior eigenstates from large matrices. 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.