Dynamical deformations of the electron density in an H-2 molecule under strong, oscillating magnetic fields: an application of time-dependent quantum fluid density functional theory

作者：Sadhukhan Mainak; Deb B M^*

来源：Molecular Physics, 2016, 114(23): 3490-3507.

DOI：10.1080/00268976.2016.1241906

• Strong time-dependent magnetic fields
• quantum fluid dynamics
• time-dependent density functional theory
• H-2 molecule

Following the time-dependent quantum fluid density functional theory developed in our laboratory, the present quantum-mechanical, dynamical study of the H-2 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.
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• 出版日期2016