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Citation: SUN Xi-Yuan, DU Ji-Guang, JIANG Gang. Ab initio Investigation of the Structures and Electronic Properties of PdO^0,±1, PdH^0,±1 and PdOH Molecules[J]. Acta Physico-Chimica Sinica, ;2010, 26(02): 436-440. doi: 10.3866/PKU.WHXB20100129 shu

Ab initio Investigation of the Structures and Electronic Properties of PdO^0,±1, PdH^0,±1 and PdOH Molecules

1.
Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, P. R. China

Received Date: 25 June 2009
Available Online: 2 December 2009

Several ab initio methods were employed to investigate the structures and electronic properties of PdO0,±1, PdH0,±1, and PdOH. Two states (3∏and 3∑-) with similar energies were found for PdO. Energetically, the 3∏ state is more favored compared to the 3∑- state. At the coupled-cluster method with single and double excitations (CCSD) level of theory, the 3∑- state is 0.286 eV higher in total energy than the 3∏state. Based on the favored structures, we calculated the adiabatic ionization energies (AIE) and electronic affinities (AEA) of the PdO and PdH molecules. Our calculated values of AIE and AEA are in od agreement with the available experimental values. Geometry optimization result showed the ground state of PdOH to be a non-linear Pd—OH (2A') structure with Cs symmetry. In addition, we obtained two metastable structures Pd—OH (2A'') and O—Pd—H (2A''). We optimized the transition state connecting these two metastable states and calculated the corresponding energy barrier.
- Ab initio,
- Transition state,
- Electronic property,
- Molecular orbital,
- Energy barrier,
- Internal reaction coordinate calculation
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Ab initio Investigation of the Structures and Electronic Properties of PdO0,±1, PdH0,±1 and PdOH Molecules

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通讯作者: 陈斌, bchen63@163.com

Ab initio Investigation of the Structures and Electronic Properties of PdO^0,±1, PdH^0,±1 and PdOH Molecules