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Can the highest occupied molecular orbital of the uranyl ion be essentially 5f?
Authors:Christian K Jørgensen
Institution:Département de Chimie minérale, analytique et appliquee, Université de Genéve, CH 1211 Geneva 4, Switzerland
Abstract:Recent relativistic calculations on the uranyl ion suggest that the low wave numbers of the first electron transfer bands are due to a bonding 5f-like orbital containing the two loosest bound electrons. Comparison with UF6 makes it more likely that if indeed σu (and not πu) is the highest occupied MO, it is rather due to “pushing from below” by U 6p (like N 2s in N2).
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