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Developing and applying efficient computational techniques for determining potential energy surfaces and highly excited vibration-rotation quantum state energies and wavefunctions for isomerising molecules

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  • Full or part time
    Dr M Law
    Dr W T A Harrison
  • Application Deadline
    Applications accepted all year round
  • Self-Funded PhD Students Only
    Self-Funded PhD Students Only

Project Description

The expertise of Mark Law’s research group lies in the area of “molecular quantum dynamics". That is, finding quantum state energies, wavefunctions and potential energy surfaces [1,2]. Such information on vibration-rotation-electronic quantum states of molecules 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):


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).

The successful candidate should have, or expect to have, an Honours Degree at 2.1 or above (or equivalent) in Chemistry.
Essential Background: 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.

Knowledge of: Advanced mathematical topics (calculus of several variables, group theory, eigenvalue equations); basic computer programming (for example Fortran) and modern techniques for molecular electronic structure determination (for example ab initio or Monte Carlo methods).

Funding Notes

There is no funding attached to this project, it is for self-funded students only


[1] “The vibrational bound states of isomerising disilyne”, M. M. Law and C. U. Perotto, Journal Of Chemical Physics, 139, 064308 (2013).

[2] “Calculating energy levels of isomerizing tetra-atomic molecules. II. The vibrational states of acetylene and vinylidene”, I.N. Kozin, M. M. Law, J. Tennyson and J. M. Hutson, Journal Of Chemical Physics, 122, 064309 (2005).

This project is advertised in relation to the research areas of the discipline of Chemistry. Formal applications can be completed online: You should apply for PhD in Chemistry, to ensure that your application is passed to the correct College for processing. NOTE CLEARLY THE NAME OF THE SUPERVISOR and EXACT PROJECT TITLE ON THE APPLICATION FORM. Applicants are limited to applying for a maximum of 2 projects. Any further applications received will be automatically withdrawn.

Informal inquiries can be made to Dr Law ([email protected]) with a copy of your curriculum vitae and cover letter. All general enquiries should be directed to the Graduate School Admissions Unit ([email protected]).

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