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Non-Adiabatic Effects in Ultracold Chemistry

超冷化学中的非绝热效应

基本信息

批准号：
1806334
负责人：
Balakrishnan Naduvalath
金额：
$ 28.18万
依托单位：
University of Nevada Las Vegas
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2023-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1806334&HistoricalAwards=false
关键词：
Non Adiabatic Effects Ultracold Chemistry

项目摘要

The ability to prepare reactants and control products on demand with quantum state precision is a long cherished goal in chemistry. This goal is increasingly becoming achievable thanks to the progress in recent years in cooling and trapping molecules and controlled manipulation of their interactions at temperatures close to absolute zero. The fundamental question of how chemical reactions proceed at a collision energy close to absolute zero can now be explored both by experiment and theory. Such controlled manipulation of atoms and molecules is an integral part of current research in quantum technologies, including quantum information processing and quantum computing. Theoretical studies of molecular encounters in this area face significant obstacles as computations become intractable when all relevant quantum states and external field effects are included. The goal of this NSF award is to develop and implement new methodologies to study ultracold chemical reactions with full quantum state resolution of both reactants and products. The research may lead to new computational programs capable of describing chemical reactions at ultracold temperatures. The research crosses disciplinary boundaries in diverse areas of chemistry, physics, and astrophysics and develops a highly skilled science and engineering workforce. An ultimate goal in chemistry is the complete control of quantum states of both reactants and products with high selectivity and specificity. The quantum state resolution applies both to the internal states of the molecules and the angular momentum partial waves involved in the collision process. Restricting partial waves requires reducing the collision energy to a kelvin or below for most molecular systems. Even in this regime, electronically non-adiabatic and geometric phase effects play an important role in governing the outcome of a chemical reaction. However, such processes remain largely unexplored in the utracold regime. The main goal of this NSF Award is to develop new methodologies and computer codes to study electronically non-adiabatic effects in chemical reactions at cold and ultracold temperatures.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.

制备反应物和控制产物的能力是化学中长期追求的目标。由于近年来在冷却和捕获分子以及在接近绝对零度的温度下控制它们的相互作用方面取得的进展，这一目标越来越容易实现。在碰撞能量接近绝对零度时，化学反应如何进行的基本问题，现在可以通过实验和理论来探索。这种对原子和分子的受控操纵是当前量子技术研究（包括量子信息处理和量子计算）的一个组成部分。在这一领域的分子相遇的理论研究面临着重大的障碍，因为当所有相关的量子态和外场效应都包括在内时，计算变得棘手。该奖项的目标是开发和实施新的方法来研究超冷化学反应，并对反应物和产物进行全量子态解析。这项研究可能会导致新的计算程序能够描述超冷温度下的化学反应。该研究跨越了化学，物理和天体物理学等不同领域的学科界限，并培养了一支高技能的科学和工程队伍。化学的最终目标是以高选择性和特异性完全控制反应物和产物的量子态。量子态分辨既适用于分子的内部状态，也适用于碰撞过程中所涉及的角动量分波。对于大多数分子系统，限制分波需要将碰撞能降低到开尔文或更低。即使在这种情况下，电子非绝热和几何相位效应在控制化学反应的结果方面也起着重要作用。然而，在超冷制度下，这些过程基本上仍未得到探索。该奖项的主要目标是开发新的方法和计算机代码，以研究冷和超冷温度下化学反应中的电子非绝热效应。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（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

On the use of stereodynamical effects to control cold chemical reactions: The H + D 2 ⟷ D + HD case study

利用立体动力学效应控制冷化学反应：H D 2 × D HD 案例研究

DOI：
10.1063/5.0078168
发表时间：
2022
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
da Silva, Jr., H.;Kendrick, B. K.;Balakrishnan, N.
通讯作者：
Balakrishnan, N.

Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions

冷分子碰撞中量子散射共振的立体动力学控制

DOI：
10.1103/physrevlett.123.043401
发表时间：
2019
期刊：
Physical Review Letters
影响因子：
8.6
作者：
Jambrina, Pablo G.;Croft, James F. E.;Guo, Hua;Brouard, Mark;Balakrishnan, Naduvalath;Aoiz, F. Javier
通讯作者：
Aoiz, F. Javier

Geometric Phase Effects in Ultracold Chemical Reactions

超冷化学反应中的几何相效应