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Physical Chemistry Seminar

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About the event

Title:      Analysis of the ThCPt Anion Photoelectron Spectrum from Accurate Quantum Chemistry Calculation

Abstract:    Metalloactinyl complexes are of interest in actinide chemistry due to their unique and relatively unexplored transition metal-actinide bonds. Thorium is specifically of interest due to its potential use in molten salt reactors. In collaboration with the Peterson group at WSU, the experimental group of Kit Bowen at Johns Hopkins University is currently investigating thorium metalloactinyls via anion photoelectron spectroscopy. Their spectra yield electron affinities as well as possible positions of excited electronic states of the neutral molecules. This talk will present supporting high level quantum chemistry calculations using the composite Feller-Peterson-Dixon method of the electron affinity of ThCPt, which was determined in the experiments at Johns Hopkins. However, unlike in their experiments, the calculations yield structural information, and the present work predicts the photoelectron spectrum arises from a bent CThPt- isomer and not linear ThCPt-, the latter of which might have been expected from the related ThCO-/ThCO system. As a benchmark of our approach, analogous calculations will also be presented for the experimentally known ThO-/ThO system, as well as ThPt-/ThPt.

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Meeting ID: 938 0915 3065

Passcode: 8j089e