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（Joel Bowman）得到了化学反应动力学研究的理论和计算化学计划。 在该赠款下追求的三个项目是量子动态计算的量子动态计算，对次赤霉酸势能表面上的非分子解离，碰撞诱导的异构化和能量转移的耦合通道散射计算和能量转移的氢和能量转移，以及分子振动尤其是对这些阶段的杂物的发展，这些阶段尤其是对这些阶段的范围，该阶段是在自由地分散了计算机的范围。并在燃烧过程中。 分子的运动经历反应，异构化，能量转移以及与其他分子以及光的一般相互作用时，寻求详细的理解。 将开发软件来预测，解释和指导还探索这些过程的实验。