DVMS and the fundamental nature of chemical bonding

Description:

Modern electronic structure theory programs can calculate highly accurate wave functions describing the electrons in a molecule. The most well developed methods use molecular orbital theory. However, interpreting these wave functions in terms of classical chemical bonding motifs (single bonds, double bonds etc.) in a rigorous way is difficult. Enter the Dynamic Voronoi Metropolis Sampling method, which is being developed to connect the high dimensional and difficult to visualise electronic wave function with bonding structures. For the first time, with this method we can rationalise observational chemistry rules rigorously from calculation, including concepts like “curly arrows” describing electron motion through reactive processes.

This project will develop the application of DVMS to novel systems, driving fundamental understanding of the nature of the chemical bond. In particular, this project will investigate the energetic contribution of particular electron domains to the total electronic energy to elucidate the role of particular electrons in a range of bonding scenarios, including charge-shift bonds, and investigate DVMS-like decompositions of wave functions beyond the clamped-nuclei electronic wave function, such as vibrational wave functions in high symmetry situations and nucleon wave functions. 

This project has potential to develop collaborative research with international partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.