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author:

Xia, Qiong-qiong (Xia, Qiong-qiong.) [1] | Xiao, Wei (Xiao, Wei.) [2] | Zhang, Yong-fan (Zhang, Yong-fan.) [3] (Scholars:章永凡) | Ning, Li-xin (Ning, Li-xin.) [4] | Cui, Zhi-feng (Cui, Zhi-feng.) [5]

Indexed by:

Scopus SCIE CSCD

Abstract:

Low-lying electronic states of the lutetium dimer (Lu-2) 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 Lu-2. 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.

Keyword:

Covalent bonding Density functional theory Hartree-Fock exchange Lutetium dimer Relativistic effective core pseudopotential

Community:

  • [ 1 ] [Xia, Qiong-qiong]Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China
  • [ 2 ] [Xiao, Wei]Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China
  • [ 3 ] [Ning, Li-xin]Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China
  • [ 4 ] [Cui, Zhi-feng]Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China
  • [ 5 ] [Zhang, Yong-fan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • [Ning, Li-xin]Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China

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Source :

CHINESE JOURNAL OF CHEMICAL PHYSICS

ISSN: 1674-0068

CN: 34-1295/O6

Year: 2009

Issue: 4

Volume: 22

Page: 371-379

0 . 4 8 9

JCR@2009

1 . 2 0 0

JCR@2023

ESI Discipline: PHYSICS;

JCR Journal Grade:4

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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