期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 104, 期 23, 页码 5495-5502出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp000292q
关键词
-
Reactions of laser-ablated uranium atoms, cations, and electrons with O-2 during condensation with excess neon produce UO, UO2, UO3, UO2+, and UO2- as characterized by infrared spectra with oxygen isotopic substitution and B3LYP/pseudopotential calculations. Differences in low-lying states for UO2 give rise to substantial shifts and ground state reversal between argon and neon matrices. A series of B3LYP/pseudopotential calculations has been undertaken on oxide species related to the uranyl dication by the addition of one, two, or three electrons. Several electronic states have been characterized for each species. These simple, low-cost calculations predict vibrational frequencies which match those observed in neon matrices extremely well (typically 3-5% too high). The ground state of neutral UO2 appears to have (3)Phi(u), symmetry, while (2)Phi(u), ground states are implied for UO2+ and UO2-.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据