Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods.

ABSTRACT: Group 11 dihydrides MH₂^- (M = Cu, Ag, Au, Rg) have been much less studied than the corresponding MH compounds, despite having potentially several interesting applications in chemical research. In this work, their main spectroscopic constants (bond lengths, dissociation energies, and force constants) have been evaluated by means of highly accurate relativistic four-component coupled cluster (4c-CCSD(T)) calculations in combination with large basis sets. Periodic trends have been quantitatively explained by the charge-displacement/natural orbitals for chemical valence (CD-NOCV) analysis based on the four-component relativistic Dirac-Kohn-Sham method, which allows a consistent picture of the nature of the M-H bond to be obtained on going down the periodic table in terms

SUBMITTER: Sorbelli D 

PROVIDER: S-EPMC8016197 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature