Dynamics of Molecular Reactions in Clusters

本尼·格伯教授，美国大学。C.欧文，是由赠款的支持， 理论和计算化学计划，研究动力学 分子簇反应。 格伯将研究光化学 氢键和货车德瓦耳斯簇中的反应以及 原子与这种团簇的碰撞诱导反应。 研究将 在四个方面进行：1）研究可能的集体反应 诱导的氢键团簇的UV激发; 2）差异， 团簇的类固态和类液态之间的反应性; 3） 溶剂化激发态原子和分子的电子弛豫 团簇;以及4）电子上的光解/复合 团簇中分子的基态 经典MD和 将采用半经典波包处理。 半经典 技术将被用来保持零点能量的分子 采用刚性振动模式的波包的动力学处理 和经典动力学的软模式。 研究团簇中的分子反应是非常重要的， 对溶剂化作用有进一步了解的技术 化学反应。 实验和理论条件可以 从相对较小的集群， 从一些孤立的分子到大的分子团， 本体溶液中的冷凝物。

Professor Benny Gerber, U. C. Irvine, is supported by a grant from the Theoretical and Computational Chemistry Program to study the dynamics of molecular reactions in clusters. Gerber will study photochemical reactions in hydrogen bonded and in van der Waals cluster as well as collision-induced reactions of atoms with such clusters. Research will be conducted in four areas: 1) The study of possible collective reactions induced by UV excitation of hydrogen bonded clusters; 2) Differences in reactivity between solid-like and liquid-like states of clusters; 3) Electronic relaxation of excited atoms and molecules solvated in clusters; and 4) Photodissociation / recombination on the electronic ground state of molecules in clusters. A combination of classical MD and semiclassical wavepacket treatments will be employed. A semiclassical technique will be used to preserve zero point energy in the molecular dynamics treatments which employs wavepackets for stiff vibrational modes and classical dynamics for soft modes. The study of molecular reactions in clusters is of primary importance as a technique for gaining additional insight into the effects of solvation upon chemical reactions. Experimental and theoretical conditions can be varied in a systematic fashion from relatively small clusters consisting of a few isolated molecules all the way to large clusters which mimic condensed matter in the bulk solution.