| CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr) |
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| 引用本文： | 孙希媛,殷鹏飞,王开明,蒋刚. CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)[J]. 中国物理 B, 2021, 0(3): 246-251 |
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| 作者姓名： | 孙希媛 殷鹏飞 王开明 蒋刚 |
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| 作者单位： | College of Science;Institute of Atomic and Molecular Physics |
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| 基金项目： | Project supported by the Education Department in Sichuan Province,China(Grant No.15ZB0006). |
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| 摘 要： | The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-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 ofthe 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 thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.
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| 关 键 词： | ab initio calculation AnO(Bk-Lr)molecules density functional theory(DFT) chemical bond |
CCSD(T)study on the structures and chemical bonds of AnO molecules(An = Bk-Lr) |
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| Xiyuan Sun,Pengfei Yin,Kaiming Wang,Gang Jiang. CCSD(T)study on the structures and chemical bonds of AnO molecules(An = Bk-Lr)[J]. Chinese Physics B, 2021, 0(3): 246-251 |
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| Authors: | Xiyuan Sun Pengfei Yin Kaiming Wang Gang Jiang |
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| Affiliation: | (College of Science,Sichuan Agricultural University,Ya’an 625014,China;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China) |
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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 tripl... |
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