Molecular Orbital Studies on Chemical Vapor Deposition and Ab Initio Classical Trajectory Calculations

Bernhard Schlegel在理论和计算化学计划的支持下，开发和应用量子化学方法研究氮化钛化学气相沉积的表面反应和经典轨迹研究。他将对控制氮化钛薄膜生长的反应的障碍和过渡态进行详细的研究。从头算轨迹技术将应用于有机物种的三体破碎过程，平移激活反应的分支比率，以及具有分岔表面的反应。为了使这种计算可行，新的计算能力将在梯度和黑点以及聚类嵌入领域得到发展。化学气相沉积是一个具有巨大化学和技术重要性的领域，但相对而言，人们对促进薄膜生长的反应知之甚少。计算量子化学可以为金属有机薄膜的生长提供有价值的热化学和气相反应性数据。此外，分子动力学提供了从过渡态和反应路径的静态计算中无法获得的化学反应性的见解。总之，这些项目为研究反应开辟了新的领域，将增强我们对表面化学的理解。

Bernhard Schlegel is supported by the Theoretical and Computational Chemistry Program to develop and apply quantum chemical methods to studies of surface reactions in titanium nitride chemical vapor deposition and to classical trajectory investigations. He will carry out a detailed study of the barriers and transition states for reactions that govern titanium nitride film growth. Ab initio trajectory techniques will be applied to three-body fragmentation processes in organic species, branching ratios in translationally activated reactions, and reactions on surfaces with bifurcations. To make such calculations feasible, new computational capabilities will be developed in the areas of gradients and hessians, and of cluster embedding.Chemical vapor deposition is an area of enormous chemical and technological importance, yet comparatively little is known about the reactions that contribute to film growth. Computational quantum chemistry can provide valuable thermochemical and gas phase reactivity data for metallo-organic film growth. Additionally, molecular dynamics provides insights into chemical reactivity that cannot be obtained from static calculations of transition states and reaction paths. Together, these projects open new realms of reactions for study that will enhance our understanding of surface chemistry.