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Effective potential energy curves of H 2 molecule evolving in a strong time‐dependent magnetic field
Author(s) -
. Vikas
Publication year - 2011
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.22784
Subject(s) - magnetic field , atomic physics , potential energy , molecule , maxima and minima , field (mathematics) , chemistry , work (physics) , ground state , molecular dynamics , molecular physics , hydrogen , physics , force field (fiction) , magnetostatics , spin (aerodynamics) , computational chemistry , quantum mechanics , mathematical analysis , mathematics , pure mathematics , thermodynamics
Evolution of hydrogen molecule, starting initially from its field‐free ground state, in a time‐dependent (TD) magnetic field of order 10 11 G is presented in a parallel internuclear axis and magnetic field‐axis configuration. Effective potential energy curves (EPECs), in terms of exchange and correlation energy, of the hydrogen molecule as a function of TD magnetic‐field strength, are analyzed through TD density functional computations based on a quantum fluid dynamics approach. The numerical computations are performed for internuclear separation R ranging from 0.1 to 14.0 a.u. The EPECs exhibit field‐dependent significant potential‐well minima both at large internuclear separations and at short internuclear separations with a considerable increase in the exchange and correlation energy of the hydrogen molecule. The results, when compared with the time‐independent (TI) studies involving static TI magnetic fields, reveal TD behavior of field‐dependent crossovers between different spin‐states of hydrogen molecule as indicated by the TI investigations in static magnetic fields. Besides this, present work reveals interesting dynamics in the TD total‐electronic charge‐density distribution of the hydrogen molecule. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011