Peluzo Bárbara M T C, Galvão Breno R L
Departamento de Química, Centro Federal de Educaçção Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, (30421-169), Belo Horizonte, Minas Gerais, Brazil.
J Mol Model. 2018 Jul 7;24(8):197. doi: 10.1007/s00894-018-3738-0.
The gas-phase mechanisms of UF and UF conversion into UF at different electronic states have been investigated using density functional theory (DFT) calculations, including relativistic effects and without the frozen core approximation. New geometries and electronic states of the isolated molecules were obtained, and their reactions were predicted to occur without a potential energy barrier. Our calculations show that UF+F collision will most likely produce UF+F in the gas phase. Relevant surface crossings between different electronic states are also obtained and their roles in collision dynamics are discussed.
利用密度泛函理论（DFT）计算，研究了不同电子态下UF和UF转化为UF的气相机制，计算包括相对论效应且未采用冻结核心近似。获得了孤立分子的新几何结构和电子态，并预测它们的反应在没有势能垒的情况下发生。我们的计算表明，UF + F碰撞在气相中最有可能产生UF + F。还获得了不同电子态之间的相关表面交叉，并讨论了它们在碰撞动力学中的作用。
