Theoretical and Computational Studies of Molecular Dynamics

分子动力学的理论与计算研究

• 批准号: 9873571
• 负责人: Joel Bowman
• 金额: $ 19.33万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-01-01 至 2002-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9873571&HistoricalAwards=false
• 关键词: Theoretical; Computational; Studies; Molecular; Dynamics

Joel Bowman is supported by the Theoretical and Computational Chemistry Program for studies in chemical reaction dynamics. The three projects being pursued under this grant are quantum dynamics calculations of unimolecular dissociation on the hypochlorous acid potential energy surface, coupled-channel scattering calculations of collision-induced isomerization and energy transfer in hydrogen cynanide, and development of the molecular vibrational multi-mode method into a freely distributed computer code.The long term goal of this effort is to address important gas phase chemical reactions, especially those which occur in the atmosphere and in combustion processes. A detailed understanding is sought for the motion of molecules as they undergo reaction, isomerization, energy transfer, and general interactions with other molecules and with light. Software will be developed to predict, interpret, and guide experiments that also explore these processes.

乔尔鲍曼是由理论和计算化学程序支持的化学反应动力学研究。 该基金资助的三个项目分别是次氯酸势能面上单分子解离的量子动力学计算、氰氢化物中碰撞诱导异构化和能量转移的耦合通道散射计算，以及将分子振动多模方法发展成可自由分发的计算机代码。这项工作的长期目标是解决重要的气相化学反应，特别是在大气中和燃烧过程中发生的那些。 一个详细的理解是寻求分子的运动，因为他们经历的反应，异构化，能量转移，并与其他分子和光的一般相互作用。 将开发软件来预测，解释和指导也探索这些过程的实验。