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Citation: ZHU Yu, JIANG Gang, FANG Fang, YU Gui-Feng, ZHU Zheng-He. Structure and Potential Energy Function of PdN and PdN₂ Molecules*[J]. Acta Physico-Chimica Sinica, ;2006, 22(05): 538-541. doi: 10.1016/S1872-1508(06)60019-3 shu

Structure and Potential Energy Function of PdN and PdN₂ Molecules*

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

Received Date: 19 October 2005
Available Online: 28 April 2006

Based on the relativistic effective cores potential (RECP/SDD) for Pd atom and AUG-cc-pVTZ basisfunction for N atom, the structures of PdN and PdN2 have been optimized using B3LYP method. The results show thatthe ground state of PdN is 4[SIGMA]- and the ground state of PdN2 is C[infinity]V symmetry and 1[SIGMA]+ state. The Murrell-Sorbie potential energy function of PdN molecule has been fitted through the least square fitting, and the potential energy function of PdN2 is given by many-body expansion theory. The potential energy curves describe the structure character of PdN and PdN2 ground state molecules rightly, which details the inner transfer process of Pd. There is a saddle of C2V structure(RNN=0.11700 nm, RPdN=0.22088 nm). The energy barrier of inner transfer is 0.5197 eV, which is close to the calculated value of 0.4560 eV.
- PdN;PdN2;Density functional method;Relativistic effective core potential(RECP);Many-body expansion potential energy function
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structure and Potential Energy Function of PdN and PdN2 Molecules*

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通讯作者: 陈斌, bchen63@163.com

Structure and Potential Energy Function of PdN and PdN₂ Molecules*