Non-Minimum Energy Pathways in the Dissociation of Energy-Selected Ions

能量选择离子解离中的非最小能量途径

基本信息

  • 批准号:
    2154652
  • 负责人:
  • 金额:
    $ 52.5万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2022
  • 资助国家:
    美国
  • 起止时间:
    2022-08-01 至 2025-07-31
  • 项目状态:
    未结题

项目摘要

In this project, funded by the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program of the Division of Chemistry, Professors Bálint Sztáray and Anthony Dutoi at the University of the Pacific are investigating the ways that molecules break apart after an electron is removed by ultraviolet light. Until recently, chemists thought of these processes as being controlled almost entirely by the potential energy surface, akin to looking for the lowest pass through mountains. More recently, it was learned that it is not uncommon for the participant atoms to explore previously unrecognized reaction paths or switch between low-energy paths. Sometimes there is not even a clearly unique path, with the atoms spending significant amounts of time “roaming” before the reaction completes. This project combines experimental and computational methods to answer such fundamental questions as how energy flows in the fragmenting ion, what molecular-level parameters govern outcomes of reactions, and how/when reaction mechanisms defy conventional logic. The research involves undergraduate and graduate students from California’s Central Valley who are often the first in the family to get a university degree. This project provides them with advanced experimental and theoretical skills to position them well on the high-tech job market.Non-minimum-energy-pathway (non-MEP) mechanisms, such as nonstatistical dynamic effects, reaction path bifurcations, and roaming, can lead to unusual branching ratios and unusual distributions of internal and kinetic energy in reaction products. This project uses Photoelectron Photoion Coincidence (PEPICO) spectroscopy to investigate unimolecular dissociations involving non-MEP phenomena in energy-selected gas-phase ions. The instruments, built by Professor Sztáray and collaborators, enable measurement of both stable and unstable, thermal and molecular-beam-cooled species, and allow collection of branching, unimolecular rate, and kinetic energy release data with meV resolution. The experimental studies are complemented by Professor Dutoi’s molecular dynamics trajectory calculations to elucidate their mechanisms, further extended by high-level quantum-chemical calculations at select points. Integrating experimentation with computational modeling and theory from the onset allows extraction of physical insights not previously attainable by either experiment or theory alone.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
在这个项目中,由化学系的化学结构,动力学和机制-A(CSDM-A)计划资助,太平洋大学的Bálint Sztáray和Anthony Dutoi教授正在研究电子被紫外线去除后分子分裂的方式。直到最近,化学家们还认为这些过程几乎完全由势能面控制,类似于寻找山脉的最低点。最近,人们了解到,参与原子探索以前未被识别的反应路径或在低能路径之间切换并不罕见。有时甚至没有一个明确的唯一路径,原子在反应完成之前花了大量的时间“漫游”。该项目结合了实验和计算方法来回答诸如能量如何在碎片离子中流动,什么样的分子水平参数控制反应的结果,以及反应机制如何/何时违背传统逻辑等基本问题。这项研究涉及来自加州中央谷的本科生和研究生,他们通常是家庭中第一个获得大学学位的人。该项目为他们提供了先进的实验和理论技能,使他们在高科技就业市场上处于有利地位。非最小能量途径(non-MEP)机制,如非统计动力学效应,反应路径分叉和漫游,可以导致不寻常的分支比和不寻常的分布的内部和动能的反应产物。本计画利用光电子光离子符合光谱技术,探讨能量选择气相离子中涉及非MEP现象的单分子解离。由Sztáray教授和合作者建造的仪器能够测量稳定和不稳定的,热和分子束冷却的物质,并允许收集分支,单分子速率和动能释放数据,分辨率为meV。Dutoi教授的分子动力学轨迹计算补充了实验研究,以阐明其机制,并在选定的点上进一步扩展了高水平的量子化学计算。从一开始就将实验与计算建模和理论相结合,可以提取以前单独通过实验或理论无法获得的物理见解。该奖项反映了NSF的法定使命,并通过使用基金会的智力价值和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

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Balint Sztaray其他文献

Balint Sztaray的其他文献

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{{ truncateString('Balint Sztaray', 18)}}的其他基金

Isomer selective interrogation of combustion and atmospheric intermediates
燃烧和大气中间体的异构体选择性询问
  • 批准号:
    1665464
  • 财政年份:
    2017
  • 资助金额:
    $ 52.5万
  • 项目类别:
    Continuing Grant
High-Accuracy Thermochemistry with Threshold and Imaging Photoelectron Photoion Coincidence Spectroscopy
具有阈值和成像光电子光电离子符合光谱的高精度热化学
  • 批准号:
    1266407
  • 财政年份:
    2013
  • 资助金额:
    $ 52.5万
  • 项目类别:
    Standard Grant

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A Symmetry-Based Approach to Minimum Energy Pathways
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