Attosecond quantum fluid dynamics of H2 molecule in a strong time-dependent magnetic field

Abstract

Quantum fluid dynamics of hydrogen molecule evolving in a strong time-dependent magnetic field of order >109 G, at internuclear separation R = 1.4 a.u., is presented in a parallel internuclear and magnetic field axis configuration. Time-dependent density functional computations are performed through a generalized nonlinear time-dependent Schrödinger equation, which is based on a quantum fluid dynamics approach. The computations reveal interesting dynamics, taking place on the attosecond timescale, in the time-dependent electronic charge-density distribution of hydrogen molecule. A distinctive feature of these dynamics is the field-dependent crossing between different spin-states as observed in the time-independent studies of hydrogen molecule in strong static magnetic fields. These crossovers are further elaborated in relevance to the transitions observed in the behavior of correlation energy and exchange energy of hydrogen molecule with magnetic field strength in real-time. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011