Ab Initio Multiple Spawning Dynamics

从头算多次产卵动力学

• 批准号: 0211876
• 负责人: Todd Martinez
• 金额: --
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0211876&HistoricalAwards=false
• 关键词: Ab; Initio; Multiple; Spawning; Dynamics

Todd Martinez is supported by the Theoretical and Computational Chemistry Program to continue development and application of ab initio molecular dynamics, specifically the multiple spawning method. Methodological improvements include addition of tunneling effects, extension to larger molecules, and expansion to coupled cluster electronic structure theory. Specific application areas include the photodynamics and isomerization of butadiene, hexatriene, and stilbene, for direct comparison to ultrafast experiments.The most fundamental and ubiquitous process in organic photochemistry is photoinduced isomerization of molecules. This research can provide the detailed understanding of the electronic mechanism of this process that will be necessary in designing molecular optoelectronic devices.

托德马丁内斯是由理论和计算化学计划的支持，继续从头分子动力学的发展和应用，特别是多产卵方法。 方法的改进包括增加隧道效应，扩展到更大的分子，并扩展到耦合簇电子结构理论。 具体的应用领域包括丁二烯、己三烯和二苯乙烯的光动力学和异构化，以直接与超快实验进行比较。有机光化学中最基本和最普遍的过程是分子的光致异构化。 这项研究可以提供详细的了解这一过程的电子机制，这将是必要的，在设计分子光电器件。