A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of ³He, ⁴He, and para-H₂

Abstract

A new nuclear spin and spatial symmetry-adapted full quantum method for light fermionic and bosonic particles under cylindrical carbon nanotube confinement.

A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho‐ and para‐3He2@C60

“…[53] To overcome this limitation of the HF method and achieve an enhanced physical description, several dressed He nuclei studies have employed the FCI level and related multiconfigurational schemes. [48,[50][51][52][53][54] The confined 3 He 2 system can exist in singlet (S ¼ 0, p-3 He 2 ) or in triplet (S ¼ 1, o-3 He 2 ) nuclear spin states. In the case of p-He 2 , the quantum statistics is properly accounted for by antisymmetrizing the spin component of the nuclear wavefunction.…”

“…Equivalent effective Hamiltonians have been employed to study He clusters formed around molecules, [43][44][45][46][47][48][49][50][51][52][53] and inside carbon nanotubes. [54] To contrast the results obtained with the proposed NC-NOCI method, we adapt the perturbation theory (PT) approach from Ref. [55] to He 2 @C 60 .…”

Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species

“…, ref. 30–37 and references cited therein) and onto graphene. 38 The dlDF calculations were carried out using a modified version of the CRYSTAL code 39 including the implementation of the dlDF approach.…”

Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes

“…The effect of carbon nanotube confinement has been also shown to be remarkable for the 3 He isotope inside a SWCNT of 1 nm diameter. Thus, as opposed to the free dimer case, the confined 3 He dimer is predicted to be bound, mainly as a consequence of the strong localization along the radial 3 He-SWCNT direction (de Lara-Castells and Mitrushchenkov, 2021).…”