Molecular Quantum Dynamics of Isomerising molecules

About the Project

These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Please consider this before applying.

The study of molecular quantum dynamics, that is, finding vibration-rotation-electronic quantum state energies, wavefunctions and potential energy surfaces [1,2] is critical to the understanding of many branches of chemistry and other fields, including spectroscopy, astronomy, nanotechnology, combustion science, atmospheric science, surface chemistry and molecular modelling. The theoretical project outlined below includes training in state-of-the-art computational chemistry and high-performance computing techniques.

Small molecules such as acetylene, silylidene and disilyne exhibit a surprising variety of isomeric structures (including some with bridging hydrogens). At sufficiently high (vibrational) energies, these molecules all undergo isomerisation (via 1,2 hydrogen shift reactions):

HCCH ↔ H2CC

HCSiH ↔ H2CSi ↔ CSiH2

HSiSiH ↔ H2SiSi ↔ HSi(H)Si ↔ Si(H)2Si

Understanding these isomerisation processes in detail is very challenging due to the large-amplitude atomic motions involved [1,2]. The aims of this project are to develop and apply efficient computational techniques for determining potential energy surfaces and highly excited vibration-rotation quantum state energies and wavefunctions for isomerising molecules.

The results will enhance our understanding of these molecules in a wide variety of situations, such as: reactive intermediates in organic and organometallic chemistry (H2CC, H2CSi); adsorbates on surfaces (H2CC); combustion science (HCCH, H2CC); intermediates in industrial processes for the manufacture of semiconductor materials (H2Si2,HCSiH); atmospheres of cool carbon stars (HCCH); and interstellar molecular clouds (HCCH).

This project could run in distance mode.

Decisions will be based on academic merit. The successful applicant should have, or expect to obtain, a UK Honours Degree at 2.1 (or equivalent). A strong background in physical chemistry or physics or chemical physics, including experience of: atomic structure and chemical bonding and their description by quantum mechanics; basic principles of the quantum mechanical treatments of molecular electronic, vibrational and rotational motions.

Proficiency in basic calculus and algebra: differential and integral calculus of a single variable; complex numbers and the theory of polynomial equations, vector algebra in two and three dimensions, systems of linear equations and their solution, matrices and determinants.

We encourage applications from all backgrounds and communities, and are committed to having a diverse, inclusive team.

Informal enquiries can be made by contacting Dr M Law (m.m.law@abdn.ac.uk)

Application Procedure:

Formal applications can be completed online: https://www.abdn.ac.uk/pgap/login.php.

You should apply for Degree of Doctor of Philosophy in Chemistry to ensure your application is passed to the correct team for processing.

Please clearly note the name of the lead supervisor and project titleon the application form. If you do not include these details, it may not be considered for the project.

Your application must include: A personal statement, an up-to-date copy of your academic CV, and clear copies of your educational certificates and transcripts.

Please note: you do not need to provide a research proposal with this application.

If you require any additional assistance in submitting your application or have any queries about the application process, please don't hesitate to contact us at researchadmissions@abdn.ac.uk