Anti-Alignment Driven Dynamics In The Excited States Of Molecules Under Strong Fields
PHYSICAL CHEMISTRY CHEMICAL PHYSICS(2021)
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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Key words
excited states,dynamics,molecules,anti-alignment
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