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arXiv · 2012.11316

Anti-alignment driven dynamics in the excited states of molecules under strong fields

Sebastián Carrasco·José Rogan·Juan Alejandro Valdivia·Ignacio Sola
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Abstract

We develop two novel models of the H$_2^+$ molecule and its isotopes from which we assess quantum-mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited electronic state. The results from both models allow us to predict anti-alignment dynamics even for the HD$^+$ isotope, which possesses a permanent dipole moment. The molecule dissociates at angles perpendicular to the field polarization in both the excited and the ground electronic state, as the population is exchanged through a conical intersection. The quantum mechanical dispersion of the initial state is sufficient to cause full dissociation. We conclude that the stabilization of these molecules in the excited state through bond-hardening under a strong field is highly unlikely.

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Sebastián Carrasco, José Rogan, Juan Alejandro Valdivia, Ignacio Sola. 2020-12-21. Anti-alignment driven dynamics in the excited states of molecules under strong fields. https://doi.org/10.1039/d0cp05692h

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