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

• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（3）
• 所属期刊栏目: ATOMIC AND MOLECULAR PHYSICS
• 页码范围: 246-251
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/abc3b1

摘要

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.