Mañana, JUEVES, 24 DE ABRIL, el sistema se apagará debido a tareas habituales de mantenimiento a partir de las 9 de la mañana. Lamentamos las molestias.
Field modified spin-orbit potential curves of IBr. Preliminary dynamical results
Entity
UAM. Departamento de Química Física AplicadaPublisher
Royal Society of ChemistryDate
2019-01-01Citation
10.1039/c8cp07248e
Physical Chemistry Chemical Physics 2019.21 (2019): 14429
ISSN
1463-9076DOI
10.1039/c8cp07248eEditor's Version
https://doi.org/10.1039/c8cp07248eSubjects
Photodissociation of IBr; Multi-reference configuration interaction (MRCI); Física; QuímicaRights
© the Owner Societies 2019Abstract
In a seminal work the photodissociation of IBr has been controlled using a strong non-resonant IR pulse [Sussman et al., Science, 2006, 314, 274], changing the branching ratio of products in different final states via the relative timing of pump and control pulses. In this paper, we revisit the control of this molecule. Potential surfaces for the complete spin-orbit manifold of IBr states dissociating into the ground and first excited states of the constituent atoms have been calculated at the multi-reference configuration interaction (MRCI) level of theory as a function of applied field. Both the strength and direction of field have been taken into account and it is seen how the avoided crossing between the states thought to be key in the control mechanism shift as a function of field strength. These surfaces will enable full calculations of the molecule in the pump-control field. Preliminary dynamics calculations with the field placed along the molecular axis show that a Hamiltonian including all 36-states agrees with earlier results and is able to model the basic features of the control. However, just like earlier results, this restricted model is not able to reproduce the timescale of the control
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Google Scholar:Sanz Sanz, Cristina
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Worth, Graham A.
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