Control of isomerizations by series of ultrafast infrared laser pulses. Model simulations for semibullvalenes

Model simulations of laser-driven Cope rearrangements of non-degenerate semibullvalene isotopomers are carried out by fast Fourier transform propagations of representative wavepackets. High selectivities for the isomerization reactions, with reaction probabilities ⪢80% for specific isotopomers, are...

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Bibliographic Details
Published in:Chemical physics letters 1992-07, Vol.195 (4), p.393-399
Main Authors: Combariza, J.E., Görtler, S., Just, B., Manz, J.
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Photochemistry
Physical chemistry of induced reactions (with radiations, particles and ultrasonics)
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Summary:Model simulations of laser-driven Cope rearrangements of non-degenerate semibullvalene isotopomers are carried out by fast Fourier transform propagations of representative wavepackets. High selectivities for the isomerization reactions, with reaction probabilities ⪢80% for specific isotopomers, are achieved by series of picosecond IR laser pulses with analytical (Gaussian) shapes. The laser-induced reaction proceeds in a shallow double-well potential representing the electronic ground state, from the vibrational ground state of the reactant isomer via a delocalized state with energy close to the potential barrier towards a vibrationally excited product state.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(92)85623-I