Vibrationally and Rotationally State-Resolved Differential Cross Sections for Reactive Scattering

反应散射的振动和旋转状态分辨微分截面

• 批准号: 9710383
• 负责人: Mark Keil
• 金额: $ 39.31万
• 依托单位: University of Oklahoma Norman Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-08-01 至 2001-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9710383&HistoricalAwards=false
• 关键词: Vibrationally; Rotationally; State; Resolved; Differential

Mark Keil and Gregory A. Parker of the University of Oklahoma are supported by the Experimental Physical Chemistry Program to continue their investigations on state-to-state reaction dynamics for various simple reactions: (i) fluorine atoms plus hydrogen dimer to form hydrogen fluoride; (ii) fluorine atoms and hydrogen chloride to form hydrogen fluoride and chlorine atoms; (iii) chlorine atoms and hydrogen bromide to form hydrogen chloride and bromine atoms. The reaction of interest takes place at the intersection of two crossed molecular beams. A high-resolution chemical laser in conjunction with a bolometer detector is then used to resolve the scattered product vib-rotational state and angular distribution. The PIs will explore the effects of varying initial rotational and kinetic energies, and isotopic substitutions, upon the vibrationally and rotationally state-resolved differential cross sections. Direct comparisons will be made with ab initio theoretical dynamical calculations using quantum scattering codes developed by the co-PI. The principal goal of these studies is to deepen our understanding of chemical reaction dynamics at the detailed state-to-state level. Tremendous theoretical progress is currently being made using approximation techniques for simplifying increasingly complex chemical reactivity problems. The validity of approximations used in such quantum calculations is often based upon experience with tri-atomic A+BC systems of the sort studied here: detailed investigations of A+BC systems have provided the foundation upon which larger systems can be understood. The field of detailed chemical reaction dynamics is helping elucidate chemical reactivity very broadly, with obvious relevance to all branches of chemistry.

作者：Mark Keil，Gregory A.俄克拉荷马州大学的帕克 在实验物理化学计划的支持下， 他们对各种状态的状态反应动力学的研究 简单反应：（i）氟原子加氢形成二聚体 氟化氢;（ii）氟原子和氯化氢形成 氟化氢和氯原子;（iii）氯原子和氢 溴化生成氯化氢和溴原子。 的反应 在两个交叉的分子束的交叉处发生兴趣。 与测辐射热计探测器结合的高分辨率化学激光器 然后用于解析分散的产品振动-旋转状态， 角分布 PI将探索不同的 初始转动能和动能，以及同位素取代， 振动和旋转状态分辨微分交叉 路段 直接比较将与从头算理论 动力学计算使用量子散射代码开发的 合作伙伴 这些研究的主要目的是加深我们对 详细的状态到状态水平的化学反应动力学。 目前正在取得巨大的理论进展， 用于简化日益复杂的化学品的近似技术 反应性问题。 在这种量子力学中使用的近似的有效性 计算通常基于三原子A+BC系统的经验 这里研究的类型：对A+BC系统的详细调查 为理解更大的系统提供了基础。 的 详细的化学反应动力学领域正在帮助阐明 化学反应性非常广泛，与所有分支明显相关 化学。