Eur. Phys. J. D 39, 141-155 (2006)
https://doi.org/10.1140/epjd/e2006-00072-8

Electron density changes and high harmonics generation in H₂ molecule under intense laser fields

¹ Department of Chemistry, Panjab University, 160014 Chandigarh, India
² S.N. Bose National Centre for Basic Sciences, J.D. Block, Sector III, Salt Lake, 700098 Kolkata, India and Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, 560064 Bangalore, India

Corresponding author: ^a bmdeb@yahoo.co.in

Received: 3 October 2005
Revised: 16 January 2006
Published online: 4 April 2006

Abstract

Under interaction with a high-intensity laser field, the real-time femtosecond dynamics of the electron density in the H₂ molecule has been studied quantum mechanically. For this purpose, a time-dependent generalized nonlinear Schrödinger equation of motion, developed earlier in our laboratory by combining density functional theory and quantum fluid dynamics in real space, is solved numerically at the equilibrium internuclear distance of the molecule. By employing various time-dependent calculated properties as probes, information and insight are obtained about the phenomena of excitation, ionization, bond-softening, dipole formation and high-harmonics generation. The present approach goes beyond the linear response formalism.