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 Plus annual

Presents the access of premium content as premium feature

Premium Content

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 annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We obtain in a direct and rigorous manner a transition from a stablemolecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$state. We devise an original method composed of an exact diagonalization in theFock space combined with an ab initio adjustment of the single-particle wavefunction in the correlated state. In this approach the well-known problem ofdouble-counting the interparticle interaction does not arise at all. Thetransition is strongly discontinuous, and appears even for relatively shortchains possible to tackle, $n=3\div6$. The signature of the transition as afunction of applied force is a discontinuous change of the equilibriumintramolecular distance. The corresponding change of the Hubbard ratio $U/W$reflects the Mott--Hubbard-transition aspect of the atomization. Universalfeature of the transition relation to the Mott criterion for theinsulator--metal transition is also noted. The role of the electroncorrelations is thus shown to be of fundamental significance.

Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach