Density Functional Study on Relative Energies, Structures, and Bonding ofLow-lying Electronic States of Lutetium Dimer  

密度泛函理论研究镥二聚体低电子能态的相对稳定性、结构以及成键性质

作　　者：夏琼琼[1] 肖伟[1] 章永凡[2] 宁利新[1] 崔执凤[1] 

机构地区：[1]安徽师范大学物理系,芜湖241000 [2]福州大学化学系,福州350002

出　　处：《Chinese Journal of Chemical Physics》2009年第4期371-379,447,共10页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10804001, No.10674002, and No.20773024）, the National High Technology Research and Development Program of China （863 Program） （No.2006AA09Z243-3）, and the Program for Innovative Research Team in Anhui Normal University of China.

摘　　要：Low-lying electronic states of the lutetium dimer （Lu2） were studied based on density functional theory （DFT） using ten different density functionals together with three different relativistic effective core pseudopotentials （RECPs）. Relative state energies, equilibrium bond lengths, vibrational frequencies, and ground-state dissociation energies were evaluated. It was found that the ground state is a triplet state irrespective of the type of functional and RECP used. This result is in contrast with a previous DFT calculation which gave a singlet ground state for Lu2. By comparing with the high-level ab initio and available experimental results, it is evident that the hybrid-GGA functionals combined with the Stuttgart smallcore RECP yield the best overall agreement for the properties under study. The effects of Hartree-Fock exchange in B3LYP functional on the calculated bond length and dissociation energy of the ground state were examined, and rationalized in terms of 5d participation in Lu-Lu covalent bonding.

关 键 词：Lutetium dimer Density functional theory Relativistic effective core pseudopotential Hartree-Fock exchange Covalent bonding 

分 类 号：O613.4[理学—无机化学] O641.1[理学—化学]