Theoretical Descriptions of Highly Excited States in Polyatomic Molecules

Edwin L.教授西伯特在化学系，大学 在麦迪逊的威斯康星州，是由理论和 NSF计算化学计划，用于理论分析 气相中多原子分子的振动/旋转动力学。的 Sibert教授正在进行的量子力学研究是在三个 地区第一个领域集中在高度激发态， 由于不同状态的高度混合， 旋转和振动能级。由于这种混合的问题是 通过调查合奏的性质而不是研究 个别国家。另外两个项目致力于描述 光谱学和化学反应过渡态的动力学。 在这项赠款下进行的研究对以下方面很有价值： 分子光谱的解释和归属。此夕h 这是由对附近行为的研究所给出的理解， 反应的过渡态对于获得反应速率是必要的， 准确预测反应产物的分布。

Professor Edwin L. Sibert at the Department of Chemistry, the University of Wisconsin at Madison, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for the theoretical analysis of vibration/rotation dynamics of polyatomic molecules in the gas phase. The quantum mechanical studies which Prof. Sibert is undertaking are in three areas. The first area focuses on highly excited states where assignment of states is difficult due to a high degree of mixing of different rotational and vibrational levels. The problems due to this mixing are avoided by investigation of properties of ensembles rather than the study of individual states. The other two projects are devoted to describing spectroscopy and dynamics at transition states of chemical reactions. The research which is being carried out under this grant is valuable for the interpretation and assignment of molecular spectra. Further, the understanding that is being given by the research on the behavior near transition states of reactions is essential to obtain reaction rates and to accurately predict the distributions of reaction products.