Density Functional Study on Relative Energies, Structures, and Bonding of Low-lying Electronic States of Lutetium Dimer |
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| Authors: | Qiong-qiong Xi Wei Xiao Yong-fan Zhang Li-xin Ning Zhi-feng Cui |
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| Affiliation: | Department of Physics, Anhui Normal University, Wuhu 241000, China;Department of Physics, Anhui Normal University, Wuhu 241000, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China;Department of Physics, Anhui Normal University, Wuhu 241000, China;Department of Physics, Anhui Normal University, Wuhu 241000, China |
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| Abstract: | 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 small-core 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. |
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| Keywords: | Lutetium dimer Density functional theory Relativistic effective core pseudopotential Hartree-Fock exchange Covalent bonding |
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