Theoretical and Computational Studies of Molecular Dynamics

乔尔·鲍曼是由化学反应动力学研究的理论和计算化学计划支持的。在这项资助下进行的三个项目是次氯酸势能面单分子解离的量子力学计算，氰化氢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开发成自由分布的计算机代码。这项工作的长期目标是研究重要的气相化学反应，特别是发生在大气和燃烧过程中的化学反应。对分子在经历反应、异构化、能量传递以及与其他分子和光的一般相互作用时的运动有一个详细的了解。将开发软件来预测、解释和指导也探索这些过程的实验。

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.