How Can Uranium Ions (U⁺, U²⁺) Activate the OH Bond of Water in the Gas Phase?

Abstract

Theoretical and experimental investigations of transition metal cations in the gas phase have attracted considerable attention, focusing mainly on the fundamental understanding of activation of prototypical bonds (e.g. CÀH, NÀH, OÀH).[1]Most of these studies dealt with cations of the first and second transition metal rows. However, the heavier 5f-block elements are also of great interest, mainly because of their

Ab initio prediction of the interaction between Pa and ammonia in the gas phase: microscopic mechanism, topological analysis and reaction rate constant

“…]5 layers are used as the valence Electron; use the 6-311++G(d, p) basis set with polarization and dispersion functions for N and H atoms [41,42] . The above methods have been successfully applied to the research of related systems [3,4,7,[43][44][45] . All calculations are performed using Gaussian09 software package [46] .…”

“…Understanding their micro-interactions has important foundation and technical significance for the utilization and processing of nuclear energy. In recent scientific research, the interaction between actinide atoms and small molecules has aroused great interest both experimentally and theoretically [1][2][3][4][5][6][7][8][9][10][11][12][13][14] . However, due to its high toxicity and strong radioactivity, the experimental research on actinide systems is subject to many restrictions, so it is necessary to perform a series of high-performance and high-level theoretical calculations in order to have a deeper understanding of the actinides.…”

Photoelectron Spectroscopic and ab Initio Computational Studies of the Anion, HThO–

“…The reaction of thorium atoms with water or with hydrogen/oxygen mixtures differs significantly from that of the other actinides. Based on density-functional theory (DFT) calculations, the reaction between U + and water favors the dehydration product, UO + , although small amounts of UOH + are also predicted to be formed . Uranium metal exhibits a highly exothermic reaction with water, generating uranium hydride as an intermediate before yielding the final UO 2 product .…”

“…Based on density-functional theory (DFT) calculations, the reaction between U + and water favors the dehydration product, UO + , although small amounts of UOH + are also predicted to be formed. 18 Uranium metal exhibits a highly exothermic reaction with water, generating uranium hydride as an intermediate before yielding the final UO 2 product. 19 PuOH and H 2 , although, upon heating, these initial products react to yield PuO 2 and PuH 2 .…”

Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S

“…Although a great deal has been elucidated regarding the mechanism of the reactions between first‐row transition‐metal cations with water and hydrogen sulfide, much less is known about the reactions of second‐ and third‐row transition‐metal cations31 and of heavier elements as well 32. Recall that for reactions involving these elements, relativistic effects may play a significant role.…”