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.