Dynamics of Molecule-Surface Reaction and Unimolecular Dissociation

理论与计算化学计划 化学部为张教授提供了支持， 使用一种新的计算方法进行两项研究 化学动力学的一般领域：（1）解离动力学的研究 过渡态氢的吸附和缔合脱附 金属，和（2）转动状态的调查 HF的振动预解离中的分布 二聚体。 这项工作涉及大量的计算， 结合了计算机技术的最新进展和 一种新的含时量子波包方法， 由张教授开发。 %%% 分子被吸附在一个 表面或其重组，因为他们离开表面是 催化过程中的两个基本步骤。 在这 张教授应用了一种新技术， 发展，使更现实的研究， 比以前可能的化学步骤。 本工作限于氢气作为吸附气体， 但它将作为对新理论进展的测试 这可能会被应用到更大的系统， 技术进步。 同样的理论方法也是 在一项研究中， 当产物中的氢键 HF二聚体被破坏。

The Theoretical and Computational Chemistry Program of the Chemistry Division has provided support to Professor Zhang to use a novel computational method to conduct two studies in the general area of chemical dynamics: (1) a study of dissociative adsorption and associative desorption of hydrogen on transition metals, and (2) an investigation of the rotational state distribution in the vibrational predissociation of the HF dimer. The work involves massive computations made possible by a combination of recent advances in computer technology and a new time-dependent quantum wave packet method that has been developed by Professor Zhang. %%% The breaking apart of molecules as they are adsorbed on a surface or their recombination as they leave the surface are two of the fundamental steps in catalytic processes. In this research, Professor Zhang applies a new technique he has developed to make possible a more realistic study of such individual chemical steps than has previously been possible. The present work is limited to hydrogen as the adsorbing gas, but it will serve as a test of the new theoretical advances which may be applied to larger systems later as computer technology advances. The same theoretical approach is also being used and further tested in a study of the energy distribution in the products when the hydrogen bond in the HF dimer is broken.