【摘 要】
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The molecular geometries and dissociation energies of AnO(An = Bk-Lr)molecules were first obtained at the coupled-cluster single-,double-,and perturbative tripl
【机 构】
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College of Science,Sichuan Agricultural University,Ya’an 625014,China;rrInstitute of Atomic and Mole
论文部分内容阅读
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.
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