Yu Gong, Ming-fei Zhou . Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon[J]. Chinese Journal of Chemical Physics , 2009, 22(2): 113-118. doi: 10.1088/1674-0068/22/02/113-118
Citation: Yu Gong, Ming-fei Zhou . Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon[J]. Chinese Journal of Chemical Physics , 2009, 22(2): 113-118. doi: 10.1088/1674-0068/22/02/113-118

Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon

doi: 10.1088/1674-0068/22/02/113-118
Funds:  This work was supported by the National Basic Research Program of China (No.2007CB815203) andthe National Natural Science Foundation of China(No.20773030).
  • Received Date: 2008-12-15
  • 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 Cs geometry, in which the side-on coordinated O2 falls into the peroxide category.
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Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon

doi: 10.1088/1674-0068/22/02/113-118
Funds:  This work was supported by the National Basic Research Program of China (No.2007CB815203) andthe National Natural Science Foundation of China(No.20773030).

Abstract: 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 Cs geometry, in which the side-on coordinated O2 falls into the peroxide category.

Yu Gong, Ming-fei Zhou . Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon[J]. Chinese Journal of Chemical Physics , 2009, 22(2): 113-118. doi: 10.1088/1674-0068/22/02/113-118
Citation: Yu Gong, Ming-fei Zhou . Formation and Characterization of ZrO3 and HfO3 Molecules in Solid Argon[J]. Chinese Journal of Chemical Physics , 2009, 22(2): 113-118. doi: 10.1088/1674-0068/22/02/113-118

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