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Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinement

Chandra, Reet ; Dutta, Bibhas ; Saha, Jayanta K. ; Bhattacharyya, Sukhamoy ; Mukherjee, Tapan K.

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc

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  • Título:
    Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinement
  • Autor: Chandra, Reet ; Dutta, Bibhas ; Saha, Jayanta K. ; Bhattacharyya, Sukhamoy ; Mukherjee, Tapan K.
  • Assuntos: Angular correlation ; Confinement ; Destabilization ; electron correlation ; Energy ; Energy levels ; Hydrogen ions ; Hydrogen-based energy ; negative hydrogen ion ; variational method
  • É parte de: International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a
  • Descrição: Comprehensive investigations on the structural modifications of negative hydrogen ion within an impenetrable spherical domain has been performed in the framework of Ritz variational method. Electron correlation plays a major role in the formation of H– ion. The Hylleraas‐type basis set expansion of wave function considered here incorporates the effect of electron correlation in an explicit manner. Energy values of 1s2 (1Se), 2p2 (3Pe) and 1sn p (1,3Po) states (n=2−5) of H– ion within confined domain have been calculated. Although the singly excited states do not exist for a “free” H– ion, well converged energy values of such states have been found within a wide range of confinement radius. The thermodynamic pressure felt by the ion inside the sphere is also estimated. The general trend shows successive destabilization of the excited energy levels with increase of pressure. The contribution of angular correlation in the energy values have been estimated. Evolution of 1s2 (1Se) and 2p2 (3Pe) energy levels of H– ion as quasi‐bound states are being reported. Energy values of negative hydrogen ion within an impenetrable confinement are estimated in the framework of Ritz variational method using explicitly correlated Hylleraas‐type basis set consistent with finite boundary condition. Although the singly excited states do not exist for a free negative hydrogen ion, well converged energy values of such states have been found within confinement and level crossings between two such states have been observed. The thermodynamic pressure felt by the ion inside the sphere is also estimated. Transformations of bound energy levels to quasi‐bound states are reported.
  • Editor: Hoboken: Wiley Subscription Services, Inc
  • Idioma: Inglês;Francês;Alemão
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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