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.

宇宙的大多数是一个弱离子化的等离子体，在较冷的区域中，重要的是分子。这使电子 - 分子碰撞成为驱动化学（通过解离相互作用）和排放（通过电子冲击激发）的关键过程。工业进步在很大程度上依赖于等离子体处理，而技术等离子体的现实模型取决于准确的电子碰撞横截面的可用性。许多关键过程的横截面，从电子冲击旋转激发（巨型分子云的研究的关键）到用开放壳（“激进”）物种的电子碰撞，这是从实验室实验中不可用的，必须使用最先进的理论来计算。在目前的奖学金中，布里奇特·库珀（Bridgette Cooper）博士将通过将Molpro电子结构代码的功率与世界领先的乌克莫尔（以及新开发的乌克莫尔+）电子分子散射代码相结合，来构建独特而全面的电子 - 分子碰撞代码。所得代码将能够执行详细的量子机械计算，为分子等离子体提供了综合数据，包括对含有重原子，较大分子和扩展能量范围的电子冲击振动激发的处理（目前尚不可用）。由Molpro与Ukrmol（+）的整合导致的许多技术改进也将提高功能，准确性和易用性。在与QualteMol Ltd的协作中，将开发出一种新的专家系统，这将允许新代码通过非专业人士在技术和自然层面上的整个范围内使用的非专业人士来运行。

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

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

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

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

Electron ionisation of cyanoacetylene: ionisation cross sections and dication formation

氰乙炔的电子电离：电离截面和双阳离子形成

• DOI: 10.1088/1361-6455/ac6781
• 发表时间: 2022
• 期刊: Atomic, Molecular and Optical Physics
• 作者: Ellis-Gibbings L