中国物理B ›› 2021, Vol. 30 ›› Issue (3): 33101-.doi: 10.1088/1674-1056/abc3b1

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  • 收稿日期:2020-09-19 修回日期:2020-10-17 接受日期:2020-10-22 出版日期:2021-02-22 发布日期:2021-02-22

CCSD(T) study on the structures and chemical bonds of AnO molecules (An=Bk-Lr)

Xiyuan Sun(孙希媛)1,†, Pengfei Yin(殷鹏飞)1, Kaiming Wang(王开明)1, and Gang Jiang(蒋刚)2   

  1. 1 College of Science, Sichuan Agricultural University, Ya'an 625014, China; 2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2020-09-19 Revised:2020-10-17 Accepted:2020-10-22 Online:2021-02-22 Published:2021-02-22
  • Contact: †Corresponding author. E-mail: sunxy@sicau.edu.cn
  • Supported by:
    Project supported by the Education Department in Sichuan Province, China (Grant No. 15ZB0006).

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Abstract: The molecular geometries and dissociation energies of AnO (An=Bk-Lr) molecules were first obtained at the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals, B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison of the CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2. The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in the bonding of An-O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.

Key words: ab initio calculation, AnO (Bk-Lr) molecules, density functional theory (DFT), chemical bonds

中图分类号:  (Ab initio calculations)

  • 31.15.A-
31.15.ae (Electronic structure and bonding characteristics) 31.15.vn (Electron correlation calculations for diatomic molecules) 33.15.Fm (Bond strengths, dissociation energies)