Dynamical deformations of the electron density in an H₂ molecule under strong, oscillating magnetic fields: an application of time-dependent quantum fluid density functional theory

ABSTRACT

Following the time-dependent quantum fluid density functional theory developed in our laboratory, the present quantum-mechanical, dynamical study of the H₂ molecule under strong, oscillating magnetic fields reveals a coexistence of both slow and fast dynamics, as seen earlier in the cases of hydrogen and helium atoms. Using the Deb–Chattaraj equation of motion we find that, contrary to the situation with static magnetic fields, the electron density now transiently expands. Consequently, the fate of the H–H bond under such strong TD magnetic fields has been addressed through detailed and accurate TD density profiles computed by direct numerical solution of the real-time evolution equation. A detailed interpretation of the slow dynamics has been made.

KEYWORDS:

• Strong time-dependent magnetic fields
• quantum fluid dynamics
• time-dependent density functional theory
• H₂ molecule

Acknowledgments

We thank IISER-Kolkata for computer facilities. M. Sadhukhan thanks CSIR, New Delhi, for financial support. B.M. Deb thanks the Indian National Science Academy, New Delhi, for financial support and Visva-Bharati University, Santiniketan for hospitality.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

CSIR; Indian National Science Academy.