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Quantum-State-Selected Ion-Molecule Reaction Dynamics: Effects of Translational, Rotational, Vibrational, Spin-Orbit, and Electronic States on Chemical Reactivity

量子态选择离子分子反应动力学：平移、旋转、振动、自旋轨道和电子态对化学反应性的影响

基本信息

批准号：
1763319
负责人：
Cheuk-Yiu Ng
金额：
$ 44.5万
依托单位：
University of California-Davis
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-08-01 至 2022-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1763319&HistoricalAwards=false
关键词：
Quantum State Selected Ion Molecule

项目摘要

In this project funded by the Chemical Structure Dynamics and Mechanism (CSDM-A) program of the Chemistry Division, Professor Cheuk-Yiu Ng of the University of California at Davis is using instruments previously developed in his laboratory to explore how chemical reactions depend on how energy is contained in the reacting molecules. Molecules possess energy according their different modes of motion, for example how they move through space (translational), how they vibrate, and how they rotate. Molecular energy also includes the energy of the electrons within the molecules. Prof. Ng has developed a novel instrument that can produce molecular ions (molecules with negative or positive charge, for example H2O+ or O2+) with precisely known translational, vibrational, rotational, and electronic energies. These "state selected" molecular ions are then reacted with other neutral molecules, and the reaction products then provide insight into how the different types of molecular energy influences their reactivity. Prof. Ng's research may make it possible one day to control chemical reactions based on the distribution of energy within the molecules. This project involves the development of state-of-the-art vacuum ultraviolet (VUV) laser sources and novel laser spectroscopic techniques. As such, the project is providing an excellent education opportunity for training the next generation of researchers in laser spectroscopy and dynamics. The current focus of the experiment is to perform absolute integral cross section measurements for a variety of ion-molecule reactions involving quantum-rovibronic-state-selected ions such as N2+, H2O+, H2+, and O2+. Due to the recent success in preparing vanadium cation in long-lived V+ (a5DJ), V+ (a5FJ), and V+ (a3FJ) spin-orbit and electronic states, Prof. Ng's group also plans to examine quantum-state-selected measurements for the reactions of vanadium ions. The neutral reactants to be included in this study are Ne, Ar, H2, HD, D2, O2, N2, CO, NO, HCN, H2O, D2O, CH4, C2H2, C2H4, C2H6, C3H4, C4H2, C6H6, CH3OH, and NH3. These ion-molecule reactions play a pivotal role in the catalytic function of transition-metal cations complexes and the understanding of the chemistry occurring in planetary atmospheres. The results obtained would also serve as benchmarks for state-of-the-art quantum dynamics calculations.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.

在这个由化学系化学结构动力学与机理（CSDM-A）项目资助的项目中，加州大学戴维斯分校的吴卓耀教授正在使用他实验室以前开发的仪器来探索化学反应如何取决于反应分子中包含的能量。分子根据其不同的运动模式拥有能量，例如它们如何在空间中移动（平移），它们如何振动，以及它们如何旋转。分子能量还包括分子内电子的能量。 Ng教授开发了一种新型仪器，可以产生具有精确已知的平移，振动，旋转和电子能量的分子离子（带负或正电荷的分子，例如H2O+或O2+）。这些“状态选择”的分子离子然后与其他中性分子反应，反应产物然后提供对不同类型的分子能量如何影响其反应性的洞察。 Ng教授的研究可能有一天可以根据分子内的能量分布来控制化学反应。该项目涉及最先进的真空紫外（VUV）激光源和新型激光光谱技术的发展。因此，该项目为培养下一代激光光谱学和动力学研究人员提供了一个极好的教育机会。目前的实验重点是进行绝对积分截面测量的各种离子分子反应涉及量子旋振态选择离子，如N2+，H2O+，H2+，和O2+。由于最近成功制备了长寿命V+（a5 DJ），V+（a5 FJ）和V+（a3 FJ）自旋轨道和电子态的钒阳离子，Ng教授的小组还计划研究钒离子反应的量子态选择测量。本研究中包括的中性反应物是Ne、Ar、H2、HD、D2、O2、N2、CO、NO、HCN、H2O、D2 O、CH 4、C2 H2、C2 H4、C2 H6、C3 H4、C4 H2、C6 H6、CH 3OH和NH3。这些离子-分子反应在过渡金属阳离子络合物的催化功能和对行星大气中发生的化学的理解中起着关键作用。该奖项反映了NSF的法定使命，并通过使用基金会的知识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

期刊论文数量（9）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Chemical activation of oxygen molecule by quantum electronic state selected vanadium cation: observation of spin–orbit state effects

量子电子态选择钒阳离子对氧分子的化学活化：自旋轨道态效应的观察

DOI：
10.1080/00268976.2020.1767309
发表时间：
2021
期刊：
Molecular Physics
影响因子：
1.7
作者：
Chang, Yih Chung;Xu, Yuntao;Xiong, Bo;Ng, Cheuk-Yiu
通讯作者：
Ng, Cheuk-Yiu

Quantum Spin–Orbit Electronic State Selection of Atomic Transition Metal Vanadium Cation for Chemical Reactivity Studies

用于化学反应性研究的原子过渡金属钒阳离子的量子自旋轨道电子态选择

DOI：
10.1021/acs.jpca.9b00511
发表时间：
2019
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Chang, Yih Chung;Xiong, Bo;Xu, Yuntao;Ng, Cheuk-Yiu
通讯作者：
Ng, Cheuk-Yiu

Quantum electronic control on chemical activation of methane by collision with spin–orbit state selected vanadium cation

量子电子控制通过与自旋轨道态选择的钒阳离子碰撞化学活化甲烷

DOI：
10.1039/d0cp04333h
发表时间：
2021
期刊：
Physical Chemistry Chemical Physics
影响因子：
3.3
作者：
Ng, Cheuk-Yiu;Xu, Yuntao;Chang, Yih-Chung;Wannenmacher, Anna;Parziale, Matthew;Armentrout, P. B.
通讯作者：
Armentrout, P. B.

Quantum-State-Selected Integral Cross Sections and Branching Ratios for the Ion–Molecule Reaction of N 2 + (X 2 Σ g + : ν + = 0–2) + C 2 H 4 in the Collision Energy Range of 0.05–10.00 eV

0.05～10.00 碰撞能量范围内 N 2 (X 2 Î£ g : Î½ = 0–2) C 2 H 4 离子与分子反应的量子态选择积分截面和支化比