Understanding the Existence of a Na₂ Dimer in a High-Spin State.

ABSTRACT: The recent observation of a high-spin Na₂ dimer formed on the surface of liquid helium nanodroplets raises some fundamental questions, as the ground state of Na₂ is known to have zero spin. Is it protected against spontaneous dissociation? What is its binding energy and interatomic distance? Is it stable at a higher temperature? Using calculations based on density functional theory (with and without long-range interaction) and coupled cluster methods, CCSD(T), we show that the bonding in the high-spin Na₂ dimer is governed by van der Waals interaction with binding energy (bond length) varying between -0.030 eV (5.108 Å) and -0.192 eV (4.231 Å), depending on the computational method used. Thus, the experimental method used by Kresin and co-workers can be ver

SUBMITTER: Kilic ME 

PROVIDER: S-EPMC12516716 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature