Geometry Optimization, Reaction Paths and Ab Initio Trajectories. Program Development and Applications

几何优化、反应路径和从头算轨迹。

• 批准号: 9400678
• 负责人: Hans Schlegel
• 金额: $ 25.2万
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-06-15 至 1997-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9400678&HistoricalAwards=false
• 关键词: Geometry; Optimization; Reaction; Paths; Ab

This project to develop and apply quantum chemical methods is supported by the NSF Theoretical and Computational Chemistry Program. Improved methods, including a 4th-order method, will be developed for locating stationary points and for following reaction paths on ab initio potential energy surfaces using redundant internal coordinates, distance coordinates, and curvilinear displacements. Symmetry-breaking (both spatial symmetry and spin symmetry) are treated. Applications include: radical abstraction reactions using Marcus theory, rearrangement reactions involving cyclic transition states, and a study of intermediates in titanium nitride vapor deposition. The problem of locating stationary points, either local minima or transition states, is commonly encountered in theoretical investigations of the molecular structure and chemical reactivity of new materials. A major goal of this research project is to develop mathematical methods to improve the efficiency of such computations on modern computers. These methods will be applied to a number of chemical problems, and will also be made available to other scientists. In particular, they will be implemented in the widely used GAUSSIAN codes for molecular electronic structure computation.

这个发展和应用量子化学方法的项目是由美国国家科学基金会理论和计算化学计划支持的。改进的方法，包括四阶方法，将开发用于定位固定点和在从头算势能面上使用冗余的内部坐标，距离坐标和曲线位移跟踪反应路径。对称破缺（空间对称和自旋对称）的处理。应用领域包括：基于马库斯理论的自由基提取反应、循环过渡态重排反应、氮化钛气相沉积中间体的研究。在研究新材料的分子结构和化学反应性的理论研究中，经常遇到的一个问题是如何定位稳态点（局部极小值或过渡态）。这个研究项目的一个主要目标是开发数学方法来提高现代计算机上这种计算的效率。这些方法将应用于许多化学问题，也将提供给其他科学家。特别是，它们将在分子电子结构计算中广泛使用的高斯码中实现。