ZrO3 and HfO3 molecules were prepared via reactions of metal monoxides with dioxygen in solid argon and were characterized using matrix isolation infrared absorption spectroscopy as well as theoretical calculations. U...ZrO3 and HfO3 molecules were prepared via reactions of metal monoxides with dioxygen in solid argon and were characterized using matrix isolation infrared absorption spectroscopy as well as theoretical calculations. Unlike the titanium monoxide molecule, which reacted spontaneously with dioxygen to form TiO3, the ZrO and HfO molecules reacted with dioxygen to give the ZrO3 and HfO3 molecules only under visible light irradiation. Density functional calculations predicted that both the ZrO3 and HfO3 molecules possess a closed-shell singlet ground state with a non-planar C8 geometry, in which the side-on coordinated O2 falls into the peroxide category.展开更多
基金Ⅴ. ACKNOWLEDGMENTS This work was supported by the National Basic Research Program of China （No.2007CB815203） and the National Natural Science Foundation of China （No.20773030）.
文摘ZrO3 and HfO3 molecules were prepared via reactions of metal monoxides with dioxygen in solid argon and were characterized using matrix isolation infrared absorption spectroscopy as well as theoretical calculations. Unlike the titanium monoxide molecule, which reacted spontaneously with dioxygen to form TiO3, the ZrO and HfO molecules reacted with dioxygen to give the ZrO3 and HfO3 molecules only under visible light irradiation. Density functional calculations predicted that both the ZrO3 and HfO3 molecules possess a closed-shell singlet ground state with a non-planar C8 geometry, in which the side-on coordinated O2 falls into the peroxide category.
