Integrated software for electron-molecule collisions

电子-分子碰撞集成软件

• 批准号: ST/R005133/1
• 负责人: Jonathan Tennyson
• 金额: $ 41.07万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Fellowship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=ST%2FR005133%2F1
• 关键词: Integrated; software; electron; molecule; collisions

The majority of the Universe is a weakly ionised plasma and in cooler regions matter is largely molecular. This makes electron -- molecule collisions a key process for both driving chemistry (through dissociative interactions) and emissions (through electron impact excitation). Industrial advances rely heavily on plasma processing and realistic models of technological plasma are dependent on the availability of accurate electron collision cross sections. Cross sections for many key processes, ranging from electron impact rotational excitation (key for studies of giant molecular clouds) to electron collisions with open shell ("radical") species are unavailable from laboratory experiment and must be computed using state-of-the-art theory. In the present Fellowship Dr Bridgette Cooper will construct a unique and comprehensive electron - molecule collision code by combining the power of the Molpro electronic structure code with the world-leading UKRMol (and the newly developed UKRMol+) electron-molecule scattering codes. The resulting code will be able to perform detailed quantum mechanical calculations provide comprehensive data for molecular plasmas including treatment of electron impact vibrational excitation (currently not available), of molecules containing heavy atoms, of larger molecules and of extended energy ranges. A number of technical improvements resulting from the integration of Molpro with UKRMol(+) will also lead to enhanced functionality, accuracy and ease of use.In collaboration with Quantemol Ltd, a new expert system will be developed which will allow the new code to be run by non-specialists maximizing its use in studies of the whole range of technological and naturally occurring plasmas.

宇宙的大部分是弱电离的等离子体，在较冷的区域，物质主要是分子。这使得电子-分子碰撞成为驱动化学（通过解离相互作用）和发射（通过电子碰撞激发）的关键过程。工业的进步在很大程度上依赖于等离子体处理，而等离子体技术的真实模型则依赖于精确的电子碰撞截面的可用性。许多关键过程的横截面，从电子碰撞旋转激发（巨型分子云研究的关键）到电子与开壳层（“自由基”）物质的碰撞，都无法从实验室实验中获得，必须使用最先进的理论计算。在本奖学金博士Bridgette库珀将构建一个独特的和全面的电子分子碰撞代码相结合的Molpro电子结构代码与世界领先的UKRMol（和新开发的UKRMol+）电子分子散射代码的权力。由此产生的代码将能够执行详细的量子力学计算，为分子等离子体提供全面的数据，包括电子碰撞振动激发（目前不可用），含有重原子的分子，较大分子和扩展能量范围的处理。Molpro与UKRMol（+）的集成带来的一系列技术改进也将带来更强的功能性、准确性和易用性。与Quantemol Ltd合作，将开发一个新的专家系统，该系统将允许非专业人员运行新代码，最大限度地提高其在整个技术和自然等离子体研究中的应用。

项目成果

Calculated electron impact ionisation fragmentation patterns

• DOI: 10.1088/1361-6455/ac42db
• 发表时间: 2021-12-08
• 期刊: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
• 影响因子: 1.6
• 作者: Graves, Vincent;Cooper, Bridgette;Tennyson, Jonathan
• 通讯作者: Tennyson, Jonathan

A New Near-IR C-2 Linelist for an Improved Chemical Analysis of Hydrogen-deficient, Carbon-rich Giants

用于改进缺氢、富碳巨星化学分析的新近红外 C-2 系列列表

• 发表时间: 2018
• 期刊: Astronomical Society of the Pacific Conference Series
• 作者: D A Garcia-Hernandez

Ionisation of PF3: absolute partial electron ionisation cross sections and the formation and reactivity of dication states.

PF3 的电离：绝对部分电子电离截面以及双阳离子态的形成和反应性。

• DOI: 10.1039/d1cp01328a
• 发表时间: 2021
• 期刊: PCCP
• 作者: Ellis-Gibbings LK

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

原子碘和分子碘的电子散射截面计算

• DOI: 10.3390/atoms9040103
• 发表时间: 2021
• 期刊: Atoms
• 影响因子: 1.8
• 作者: Ambalampitiya, Harindranath;Hamilton, Kathryn;Zatsarinny, Oleg;Bartschat, Klaus;Turner, Matt;Dzarasova, Anna;Tennyson, Jonathan
• 通讯作者: Tennyson, Jonathan

Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method

Quantemol 电子碰撞 (QEC)：使用 R 矩阵方法执行电子分子碰撞计算的增强型专家系统

• DOI: 10.3390/atoms7040097
• 发表时间: 2019
• 期刊: Atoms
• 影响因子: 1.8
• 作者: Cooper B