期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 28, 页码 16072-16079出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp02468f
关键词
-
资金
- Auburn University
- Auburn University Hopper Cluster
High-level quantum chemical calculations on RuO(0,+/-)elucidate the electronic structure of their low-lying electronic states. For thirty-two states, we report the electronic configurations, bond lengths, vibrational frequencies, spin-orbit splittings, and excitation energies. The electronic states of RuO can be generated from those of RuO(+)by adding one electron to the sigma non-bonding orbital closely resembling the 5s atomic orbital of Ru. The ground states for RuO and RuO(-)are clearly identified as(5)Delta and(4)Delta, but the two states ((4)Delta and(2)pi) compete for RuO+. The difficulty of calculations is revealed by our small binding energies compared to the experimental values. In addition, we studied the reaction of the three species with water in their ground and selected low-lying electronic states. We found a consistent decrease of the activation energy barriers and higher exothermicity as we add electrons to the system. RuO(-)is found to facilitate the reaction for both kinetic and thermodynamic reasons.
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