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 |
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Authors: | Mainak Sadhukhan |
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Affiliation: | Department of Chemical Sciences, Indian Institute of Science Education and Research-Kolkata, Mohanpur, India |
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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. |
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Keywords: | Strong time-dependent magnetic fields quantum fluid dynamics time-dependent density functional theory H2 molecule |
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