Dynamics of Molecule-Surface Reaction and Unimolecular Dissociation

分子表面反应和单分子解离的动力学

• 批准号: 9122751
• 负责人: John Zhang
• 金额: $ 18万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-01-01 至 1995-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9122751&HistoricalAwards=false
• 关键词: Dynamics; Molecule; Surface; Reaction; Unimolecular

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.

化学系的理论和计算化学项目支持张教授利用一种新的计算方法在化学动力学的一般领域进行两项研究：(1)氢在过渡金属上的解离吸附和缔合脱附研究，(2)研究了HF二聚体振动预解离中的旋转态分布。这项工作涉及大量的计算，这是由于计算机技术的最新进步和张教授开发的一种新的含时量子波包方法的组合。在催化过程中，分子被吸附在表面上时的裂解或离开表面时的复合是催化过程中的两个基本步骤。在这项研究中，张教授应用了他开发的一项新技术，使对这些单独的化学步骤的研究比以前更现实。目前的工作仅限于氢作为吸附气体，但它将测试新的理论进步，这些新的理论进步可能会随着计算机技术的进步而应用于更大的系统。同样的理论方法也被用于研究当HF二聚体中的氢键被打破时产物中的能量分布，并进一步进行了测试。