June 21st, 2024

Quantum chemistry helps characterize coordination complex of elusive Element 61

Scientists at ORNL used quantum chemistry to study promethium, Element 61, revealing its coordination complex and electronic structure. The research, published in Nature, highlights the synergy between experimental and computational methods.

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Quantum chemistry helps characterize coordination complex of elusive Element 61

Scientists at Oak Ridge National Laboratory (ORNL) have used quantum chemistry and simulation to characterize the coordination complex of promethium, Element 61, shedding light on its chemical nature. Promethium is a rare earth element crucial for various technologies despite its elusive properties due to a short half-life. The team combined experimentation with computational chemistry to unveil the element's electronic structure, using the IBM AC922 supercomputer Summit. By solving complex equations like the Schrödinger equation, they simulated promethium's atomic structure, providing a deeper understanding than experiments alone. The research, recently published in Nature, not only purified and characterized promethium but also demonstrated the power of theoretical modeling in enhancing experimental observations. Led by ORNL scientists, this effort involved collaboration with the National Institute of Standards and Technology and utilized various facilities like the Oak Ridge Leadership Computing Facility. The study marks a significant advancement in understanding promethium, contributing to the broader knowledge of lanthanide elements and showcasing the synergy between experimental and computational approaches in scientific research.

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Link Icon 5 comments
By @tedd4u - 5 months
Better ORNL article (linked at the bottom of the OP): https://www.nature.com/articles/s41586-024-07267-6

Actual paper in Nature: https://www.nature.com/articles/s41586-024-07267-6

By @082349872349872 - 5 months
I remember when computational chemists were struggling with H₂ and dreaming of working on H₂O. Yay Moore's Law!
By @ycombinatorics - 5 months
Does anyone know what the quantum part was of the quantum chemistry?
By @noobermin - 5 months
Not sure but this sounds like Nobel Prize for Chemistry worthy work, any chemists thoughts?
By @ffhhj - 5 months
I'm still waiting for them to discover a special property of prime numbered elements.