Effective potential energy curves of H2 molecule evolving in a strong time-dependent magnetic field

Abstract

Evolution of hydrogen molecule, starting initially from its field-free ground state, in a time-dependent (TD) magnetic field of order 1011 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