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RUI: Quantum Kinetic Studies of Molecule Formation and Destruction

RUI：分子形成和破坏的量子动力学研究

基本信息

批准号：
1806180
负责人：
Robert Forrey
金额：
$ 18.36万
依托单位：
Pennsylvania State Univ University Park
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：
2018-09-01 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1806180&HistoricalAwards=false
关键词：
RUI Quantum Kinetic Studies Molecule

项目摘要

Atomic and molecular collision processes are studied, with emphasis on the calculation of state-resolved rate coefficients for systems of current experimental and/or observational interest. A primary goal of this project is to provide theoretical data for systems and processes where reliable experimental data are either limited, or not currently available, thereby filling ?knowledge gaps? that sometimes hinder the modeling of astrophysical or other environments. This is particularly important for processes in which molecules are either formed, or destroyed, as these are important in many applications, including astrophysical models of photodissociation regions, protoplanetary disks of young stellar objects, collisions within ultracold gases, and in searches for better and less expensive catalytic materials for hydrogen storage. The project is designed to integrate research, teaching, and educational outreach and to provide an excellent opportunity for undergraduates to begin training for STEM careers.A novel approach for calculating formation and destruction rate constants will be employed which ensures detailed balance and self-consistency with the steady-state solution of an underlying master equation for any combination of kinetic and radiation temperature and gas density. This approach is expected to provide a substantial improvement over conventional kinetic models such as orbiting resonance theory, which are currently in wide use. Applied aspects which aim to push existing methodologies in quantum collision theory will be pursued. Dynamical de-coupling approximations will be studied and benchmarked against numerically exact results obtained from full-dimensional close-coupling calculations for collisions involving two diatomic molecules. Large databases of collisional and radiative rate coefficients will be developed in order to improve and extend the predictive capabilities for non-equilibrium systems.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.

研究了原子和分子碰撞过程，重点研究了当前实验和/或观测感兴趣的系统的状态分辨速率系数的计算。这个项目的一个主要目标是为可靠的实验数据有限或目前没有可靠实验数据的系统和过程提供理论数据，从而填补知识空白？这有时会阻碍天体物理或其他环境的建模。这对于分子形成或被摧毁的过程尤其重要，因为这在许多应用中都很重要，包括光解离区的天体物理模型、年轻恒星物体的原行星盘、超冷气体中的碰撞，以及寻找更好和更便宜的氢存储催化材料。该项目旨在整合研究、教学和教育推广，并为本科生提供一个为STEM职业生涯开始培训的绝佳机会。将使用一种新的方法来计算形成和破坏速率常数，该方法确保了动能、辐射温度和气体密度的任意组合的基本主方程的稳态解的详细平衡和自洽。与目前广泛使用的轨道共振理论等传统动力学模型相比，这种方法有望提供实质性的改进。旨在推动量子碰撞理论现有方法的应用方面将继续进行。我们将研究动力学去耦合近似，并以涉及两个双原子分子碰撞的全维密耦合计算获得的精确数值结果为基准。将开发碰撞和辐射率系数的大型数据库，以改进和扩展对非平衡系统的预测能力。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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（8）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Semiclassical methods for calculating radiative association rate constants for different thermodynamic conditions: Application to formation of CO, CN, and SiN

计算不同热力学条件下的辐射缔合速率常数的半经典方法：在 CO、CN 和 SiN 形成中的应用

DOI：
10.1063/1.5090587
发表时间：
2019
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Gustafsson, Magnus;Forrey, Robert C.
通讯作者：
Forrey, Robert C.

Fine-structure resolved rovibrational transitions for SO + H 2 collisions

SO H 2 碰撞的精细结构解析振动跃迁

DOI：
10.1063/5.0036964
发表时间：
2021
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Price, Teri J.;Forrey, Robert C.;Yang, Benhui;Stancil, Phillip C.
通讯作者：
Stancil, Phillip C.

Laser-driven production of the antihydrogen molecular ion

激光驱动的反氢分子离子的产生

DOI：
10.1103/physreva.100.042709
发表时间：
2019
期刊：
Physical Review A
影响因子：
2.9
作者：
Zammit, Mark C.;Charlton, Michael;Jonsell, Svante;Colgan, James;Savage, Jeremy S.;Fursa, Dmitry V.;Kadyrov, Alisher S.;Bray, Igor;Forrey, Robert C.;Fontes, Christopher J.
通讯作者：
Fontes, Christopher J.

Rotational quenching of HD induced by collisions with H2 molecules

DOI：
10.1093/mnras/stz1735
发表时间：
2019-09
期刊：
Monthly Notices of the Royal Astronomical Society
影响因子：
4.8
作者：
Y. Wan;N. Balakrishnan;B. Yang;R. C. Forrey;P. Stancil
通讯作者：
Y. Wan;N. Balakrishnan;B. Yang;R. C. Forrey;P. Stancil

Machine learning corrected quantum dynamics calculations

DOI：
10.1103/physrevresearch.2.032051
发表时间：
2020-01
期刊：
arXiv: Chemical Physics
影响因子：
0
作者：
A. Jasinski;J. Montaner;R. C. Forrey;B. Yang;P. Stancil;N. Balakrishnan;J. Dai;R. A. Vargas-Hern'andez;R. Krems
通讯作者：
A. Jasinski;J. Montaner;R. C. Forrey;B. Yang;P. Stancil;N. Balakrishnan;J. Dai;R. A. Vargas-Hern'andez;R. Krems