Theoretical and Computational Chemical Dynamics and Energetics

理论和计算化学动力学和能量学

• 批准号: 9725965
• 负责人: Donald Truhlar
• 金额: $ 43.16万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-03-01 至 2001-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9725965&HistoricalAwards=false
• 关键词: Theoretical; Computational; Chemical; Dynamics; Energetics

Donald Truhlar is supported by a grant from the Theoretical and Computational Chemistry Program to continue his work on chemical dynamics and energetics. Three areas of research are proposed: 1) development of an improved theoretical framework for the analysis and prediction of photochemical reactions; 2) development of improved methods for treating quantum dynamical effects in condensed-phase chemical reactions; and 3) improved methods for the quantum mechanical treatment of the properties and dynamics of small clusters. Major objectives of the research include: 1) To analyze the accuracy of trajectory surface hopping algorithms for electronically nonadiabatic chemical reactions by testing them against converged quantum dynamical results to be produced by his new linear algebraic variational methods; 2) To pinpoint the specific features of trajectory surface hopping methods that are most responsible for any observed inaccuracies and to use this knowledge to focus future efforts to improve the methods; 3) To develop a transition-state-theory-like approximation for overall quenching rate constants; 4) To better understand the physical effects that determine branching ratios for decomposition of exciplexes through funnels; 5) To incorporate quantum mechanical effects into practical variational transition state theory calculations; 6) To further develop the stabilization method as a practical tool for multi-dimensional resonances; 7) To exploit parallel computers for efficient quantum mechanical calculations on four-body systems; and 8) To use the accurate quantum dynamical calculations on hydrogen fluoride dimer as a means of improving the potential energy surface for this system. Truhlar's research is aimed at a basic molecular level understanding of chemical dynamics and solvation. This research has important strategic implications in areas of atmospheric and environmental chemistry.

唐纳德·特鲁赫拉尔得到了理论和 计算化学计划，以继续他的工作，化学动力学 和能量学。 提出了三个研究领域：1）开发 一个改进的理论框架，用于分析和预测 光化学反应; 2）开发改进的处理方法 凝聚相化学反应中的量子动力学效应;以及3） 量子力学性质处理的改进方法 和小集群的动力学。 研究的主要目标 主要包括：1）分析弹道表面跳跃的精度 电子非绝热化学反应的试验算法 他们反对收敛量子动力学的结果产生的他 新的线性代数变分方法; 2）确定具体的 轨迹表面跳跃方法的特征， 任何观察到的不准确性，并利用这些知识来关注未来 努力改进方法; 3）制定一个 全猝灭速率的类过渡态理论近似 4）为了更好地理解决定的物理效应 通过漏斗分解激基复合物的分支比; 5） 将量子力学效应纳入实际变分 过渡态理论计算; 6）进一步发展 稳定化方法作为多维 7）利用并行计算机进行有效的量子计算， 四体系统的力学计算; 8）使用精确的 氟化氢二聚体的量子动力学计算 改善了这个系统的势能面。 Truhlar的研究旨在从分子水平上了解 化学动力学和溶剂化。这项研究具有重要的战略意义。 在大气和环境化学领域的影响。