Ab initio studies of Interparticle Coulombic Electron Capture

Project highlights:

• Investigate Interparticle Coulombic Electron Capture, a novel atomic and molecular process of applied importance
• Provide the first description of many of its characteristics and insight into its mechanism
• Develop an in depth understanding of how to model electron induced processes in molecules, gain skills in high-performance computing and, optionally, software development.
• Interact with international collaborators in France and Germany.

Project description:

Electron capture by molecules is an important process that can be significantly enhanced or even enabled by the presence of an environment (other molecules or atoms). The environment mediated process is known as Interparticle Coulombic Electron Capture (ICEC) [1] and was first predicted theoretically in 2010 [2]. Much is yet to be understood about it: only a few ab initio theoretical studies of ICEC with molecules as the electron acceptor have been carried out so far [3] and ICEC is yet to be confirmed experimentally.

In ICEC, an electron is attached to the target atom or molecule; the excess energy is then transferred to a nearby particle leading to its ionization. ICEC therefore leads to both a change in the species present in the medium and in the kinetic energy of free electrons. Free electrons are present in a range of physical environments, from natural and man-made plasmas to matter subject to ionizing radiation, where molecules are not isolated. As a result, quantifying ICEC could be crucial to model techniques of applied relevance, forexample, the use of radiation for imaging and treatment in medicine [4].

The aim of this project is to study ICEC for different systems (target molecule and surrounding particles) in order to understand its fundamental properties, provide data of applied relevance and guide experiments. We will focus particularly on those characteristics that cannot be described using analytical approaches [2,5]. We plan to study the effect of the target + environment system geometry, how an increased number of neighbouring particles affects ICEC and whether the total charge of system influences the process significantly. In addition, we will investigate how two different mechanisms underlying ICEC, the transfer of an electron and the exchange of a virtual photon, interfere.

For our studies, will use the R-matrix approach and the UKRmol+ suite [6] a well-established software suite developed by the OU group and collaborators that as already provided unparallel insight into ICEC [3,7] . We hope our results will help guide and analyse future experiments as well as contribute to further our understanding of non-local processesmediated by the exchange of energy between neighbours in weakly bound systems [8].

Qualifications required: Applicants must have graduated (or be about to graduate) with an honours degree in Physics, Chemistry or a related discipline and possess good undergraduate-level knowledge of atomic and molecular physics and/or theoretical chemistry. Furthermore, the applicant should have some experience of use of Linux or highperformance computing environments; some software writing experience is also desirable but not essential.

How to apply

If you would like to apply then please read the guidance on applying for a PhD studentship here and e-mail the following to STEM-SPS-PHD@open.ac.uk by the application deadline 23rd January 2025 :

• a completed Application form UK if you are classed as a home student, or Application form non-UK if you are an international student.
• an up to date CV.
• a list of individual courses taken and grades obtained.
• a personal statement.
• any other relevant information that you think may support your case for consideration.

You do not need to submit a research proposal, as it is already defined by us. You are encouraged to contact the lead supervisor of the project(s) for any informal enquiries.

Interviews will take place remotely on 5-7 February 2025. 

Advice and Guidance

Please contact STEM-SPS-PHD@open.ac.uk with any questions about general administration, eligibility, suitability, funding or the nature of the PhD research. Our PhD administrators Debbie Briggs/Charlotte Coakley and postgraduate research tutor Richard Greenwood will be happy to answer any questions you may have.

If you have questions about specific projects, please contact the lead supervisor named on the project.

We are committed to widening participation and awarding PhD studentships to a diverse community of applicants. We particularly welcome applications from under-represented groups. Equal Opportunity is University policy.