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.

NSF理论和计算化学计划支持了开发和应用量子化学方法的项目。 将开发改进的方法，包括四阶方法，用于定位固定点，并使用冗余内部坐标，距离坐标和曲线位移来定位固定点和以下势能表面的反应路径。 处理对称性的（均为空间对称性和自旋对称性）。 应用包括：使用MARCUS理论，涉及循环过渡状态的重排反应以及对氮化钛蒸气沉积中的中间体的研究。 定位固定点（局部最小值或过渡状态）的问题通常是在对新材料的分子结构和化学反应性的理论研究中遇到的。 该研究项目的一个主要目标是开发数学方法来提高此类计算对现代计算机的效率。 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，它们将在用于分子电子结构计算的广泛使用的高斯代码中实施。