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Relativistic Pseudopotential ab initio Study of Electronic Structure in Uranyl Cations
Shuai Maobing1, Hu Hairong2, Zhao Pengji1, Wu Sheng1, Tian Anmin2
1.China Academy of Engineering Physics, Mianyang 621900;2.Department of Chemistry, Sichuan University, Chengdu 610064
Abstract:
Geometry and electronic structure of uranyl cations have been calculated with harmonicvibration analysis, using relativistic effective core pseudopotential (RECP) method. The calculated bond lengthes and vibrational frequencies have compared favorably with experimental value.U5f-O2p bond dominates in the U-O bonding, while there are strong bonds between U6p,U6d, U7s and d-s hybridizing orbitals with O2s atomic orbital. The calculated results with different spin multiplicity show that the ground state of UO22+ prefer 1∑g+.
Key words:  Uranyl cation, ab initio, RECP, Geometry, Electronic structure, Ground state
FundProject:
相对论赝势的从头计算法研究铀酰离子电子结构
帅茂兵1, 胡海荣2, 赵鹏骥1, 武胜1, 田安民2
1.中国工程物理研究院绵阳 621900;2.四川大学化学学院成都 610064
摘要:
用相对论赝势的从头算法研究了铀酰离子的几何构型和电子结构.得到了与实验数据较一致的键长、键角和IR振动频率.铀氧间以U5f与O2p相互作用为主,U6d与O2p间的键合较小;同时,U6p、U7s、U6d和Usd杂化轨道与O2s间也有强的相互作用。不同自旋多重度时对铀酰离子总能量计算结果表明,UO22+的基态为1∑g+的可能性更大.
关键词:  相对论赝势  从头算  铀酰离子  几何构型  电子结构  基态
DOI:10.1088/1674-0068/13/2/165-170
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