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Department of Chemistry

 
 


Now in the Sprik group, and mercifully in a different office to Hugh Burton, Tom was forced to update this biography as a punishment for mentioning PEP 88 over coffee.


During my time as Royal Society Research Assistant (read: Summer Student), I looked at the application of the Thom Group's electronic structure methods to larger systems, specifically organometallic transition metal compounds. Highly accurate wavefunction methods are currently unwieldy for these types of problems. Furthermore, an important subgroup of these compounds are studied for their magnetic properties, which requires the identification of multiple spin states - complicating matters greatly.


An illustrative piece of literature would be: http://pubs.acs.org/doi/ In this paper, magnetic parameters are derived using the 'Broken Symmetry Approach' popularised by Noodleman. In this work, the true singlet, which would be found by a CI of the two broken symmetry wavefunctions – Cu(1/2)---Cu(-1/2) with Cu(-1/2)---Cu(1/2) - is approximated from just one of these functions. The CI is, of course, too difficult to perform. To tackle this problem, we would use Metadynamics (http://journals.aps.org/prl/) to find both broken symmetry states, tracking them across the geometries of interest. We would then be in a position to perform a NOCI calculation (http://scitation.aip.org/) to yield a better guess at the true singlet. It would, for example, not experience spin contamination. An interesting extension is then to use LOBA (http://pubs.rsc.org/en/) to help understand how these magnetic orbitals are formed from the atomic basis.

Publications

Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation
T Sayer, SJ Cox
– Physical Chemistry Chemical Physics
(2019)
21,
14546
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution.
T Sayer, M Sprik, C Zhang
– The Journal of Chemical Physics
(2019)
150,
041716
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution.
T Sayer, C Zhang, M Sprik
– The Journal of Chemical Physics
(2017)
147,
104702
What They Don't Want: An Analysis of Brexit's First Round of Indicative Votes
T Sayer

Research Group

Telephone number

01223 336530 (shared)

Email address

tes36@cam.ac.uk