Theoretical Descriptions of Highly Excited States in Polyatomic Molecules

威斯康星大学麦迪逊分校化学系的埃德温·L·西伯特教授得到了美国国家科学基金会理论和计算化学项目的资助，用于对气相中多原子分子的振动/旋转动力学进行理论分析。西伯特教授正在进行的量子力学研究有三个方面。第一个领域集中在高激发态，由于不同转动和振动能级的高度混合，很难分配状态。由这种混合引起的问题可以通过研究系综的性质而不是单个状态的研究来避免。另外两个项目致力于描述化学反应过渡态的光谱和动力学。在这项资助下进行的研究对分子光谱的解释和归属是有价值的。此外，对反应过渡态附近行为的研究给出的理解对于获得反应速率和准确预测反应产物的分布是必不可少的。

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.