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Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinement
Author(s) -
Chandra Reet,
Dutta Bibhas,
Saha Jayanta K.,
Bhattacharyya Sukhamoy,
Mukherjee Tapan K.
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25597
Subject(s) - excited state , atomic physics , ion , range (aeronautics) , wave function , radius , electron , hydrogen , kinetic energy , chemistry , electronic correlation , energy (signal processing) , physics , quantum mechanics , materials science , computer security , computer science , composite material
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 of1 s 2 ( 1 S e ) , 2 p 2 ( 3 P e ) and 1s np ( 1 , 3P o ) 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 of1 s 2 ( 1 S e ) and2 p 2 ( 3 P e ) energy levels of H – ion as quasi‐bound states are being reported.