Nonadiabatic dissociation dynamics of ClHD van der Waals complex initiated by electron detachment of Cl–HD |
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Authors: | Subhas Ghosal Susanta Mahapatra |
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Institution: | aSchool of Chemistry, University of Hyderabad, Hyderabad 500046, India |
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Abstract: | Nuclear dynamics following the electron detachment of the Cl−–HD anion is investigated by a time-dependent wave packet propagation approach. Photodetachment of Cl−–HD promotes it to the van der Waals well region of the reactive ClHD potential energy surface. The latter is a manifold of three electronic states coupled by the electronic and (relativistic) spin-orbit coupling. Among the three surfaces, the electronic ground one is of 2Σ1/2 type and yields products in their electronic ground state. The remaining two, 2Π3/2 and 2Π1/2, on the other hand, yield products in their excited electronic states. However, these two can yield products in their electronic ground state via nonadiabatic transitions to the 2Σ1/2 state. The channel specific, HCl + D or DCl + H or Cl + HD, dissociation probabilities on this latter state are calculated both in the uncoupled and coupled surface situations. Separate initial transitions (via, photodetachment) to the 2Σ1/2, 2Π3/2 and 2Π1/2 adiabatic electronic states of ClHD are considered in order to elucidate the nonadiabatic coupling effects on this important class of chemical reactions initiated by an electron detachment. |
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Keywords: | Nonadiabatic photodissociation dynamics Van der Waals complex Cl− – HD Clsciencedirect com/scidirimg/entities/22ef gif" alt="cdots three dots centered" title="cdots three dots HD" target="_blank">centered" border="0">HD |
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