English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Accurate intermolecular potential-energy surfaces (IPESs) for the ground andfirst excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated.After an extensive methodological study, the CCSD(T) method with theDouglas-Kroll-Hess Hamiltonian and correlation-consistent basis sets oftriple-$\zeta$ quality extended with 2 sets of diffuse functions and a set ofmidbond functions were chosen. The obtained ground-state IPESs are similar inboth complexes, being relatively isotropic with two minima and two transitionstates (equivalent by symmetry). The global minima correspond to the collineargeometries 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. Thecalculated surfaces for the Sr($^3P$)-H$_2$ and Yb($^3P$)-H$_2$ states aredeeper and more anisotropic and they exhibit similar patterns within bothcomplexes. The deepest surfaces, where the singly occupied \textit{p}-orbitalof the metal atom is perpendicular to the intermolecular axis, arecharacterised by the global minima of ca. $-$2053 and $-$2260~cm$^{-1}$ in theT-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 theHe atom revealed a similar, strong dependence of the interaction energy on theorientation of the \textit{p}-orbital in the the Sr($^3P$)-He and Yb($^3P$)-Hestates.

Ab initio studies of the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes