Integrated software for electron-molecule collisions

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-分子碰撞成为推动化学(通过解离相互作用)和发射(通过电子碰撞激发)的关键过程。工业进步在很大程度上依赖于等离子体处理，而现实的技术等离子体模型依赖于准确的电子碰撞截面的可用性。许多关键过程的截面，从电子碰撞旋转激发(研究巨型分子云的关键)到电子与开放壳层(“自由基”)物种的碰撞，都无法从实验室实验中获得，必须使用最先进的理论来计算。在本次奖学金中，Bridgette Cooper博士将通过将Molpro电子结构代码的威力与世界领先的UKRMol(和新开发的UKRMol+)电子-分子散射代码相结合，构建一个独特而全面的电子-分子碰撞代码。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，包括处理电子碰撞振动激发(目前不可用)、含有重原子的分子、较大分子和扩展的能量范围。由于MolPro与UKRMol(+)的整合而产生的一些技术改进也将导致功能、准确性和易用性的增强。与Quantemol有限公司合作，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，最大限度地利用其在整个技术和自然产生的等离子体研究中的使用。

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.