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• W3100387632 startingPage "064316" @default.
• W3100387632 abstract "Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the Douglas-Kroll-Hess Hamiltonian and correlation-consistent basis sets of triple-$zeta$ quality extended with 2 sets of diffuse functions and a set of midbond functions were chosen. The obtained ground-state IPESs are similar in both complexes, being relatively isotropic with two minima and two transition states (equivalent by symmetry). The global minima correspond to the collinear geometries with $R=$ 5.45 and 5.10~{AA} and energies of $-$27.7 and $-$31.7~cm$^{-1}$ for the Sr-H$_2$ and Yb-H$_2$ systems, respectively. The calculated surfaces for the Sr($^3P$)-H$_2$ and Yb($^3P$)-H$_2$ states are deeper and more anisotropic and they exhibit similar patterns within both complexes. The deepest surfaces, where the singly occupied textit{p}-orbital of the metal atom is perpendicular to the intermolecular axis, are characterised by the global minima of ca. $-$2053 and $-$2260~cm$^{-1}$ in the T-shape geometries at $R=$ 2.41 and 2.29~{AA} for Sr-H$_2$ and Yb-H$_2$, respectively. Additional calculations for the complexes of Sr and Yb with the He atom revealed a similar, strong dependence of the interaction energy on the orientation of the textit{p}-orbital in the the Sr($^3P$)-He and Yb($^3P$)-He states." @default.
• W3100387632 created "2020-11-23" @default.
• W3100387632 creator A5023289560 @default.
• W3100387632 date "2019-02-14" @default.
• W3100387632 modified "2023-09-24" @default.
• W3100387632 title "<b><i>Ab initio</i></b> studies of the ground and first excited states of the Sr–H₂ and Yb–H₂ complexes" @default.
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• W3100387632 doi "https://doi.org/10.1063/1.5052653" @default.
• W3100387632 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30769965" @default.
• W3100387632 hasPublicationYear "2019" @default.
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