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-The Force Awakens: evolution of the gold standard in quantum chemistry, couple-cluster and its applications
IAS Fellow's Public Lecture
Come along to a lecture from Professor RJ Barlett. The particular group that Professor Bartlett will focus on in this talk are the attempts to make molecules out of nitrogen atoms.
This lecture is free and open to all.
The evolution of our concept of chemical bonds has evolved from Democritus’ atoms, into atoms with hooks attached, to G. S. Lewis’ concept of an electron pair bond. Though this ‘classical’ picture organizes a lot of chemistry, only when quantum mechanics was discovered does a fully satisfactory explanation emerge. But nonetheless, even classical concepts of bonds can be employed to suggest many experimentally unknown molecules that “Don’t Exist, but should’, and many of these molecules if synthesized, might have an important role in their application.
Unlike ubiquitous molecules made from C atoms, N atoms resist being tied together with only the nitrogen molecule and the azide ion (N3-) being well known. This is because it is energetically unfavorable to make other N bonds, yet if they could be made and had sufficient barriers to decomposition to keep them around, they could be used to store large amounts of energy as might be useful in rocket fuels and other applications. The prospects for the latter can be assessed with today’s ‘predictive’ level of quantum chemistry.
R. J. Bartlett, "Exploding the mysteries of nitrogen," Chemistry & Industry 4, 140-143 (2000).
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