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Article Dans Une Revue Journal of Chemical Physics Année : 2007

Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field

Résumé

The present paper is devoted to a full quantum mechanical study of the cis→trans isomerization of HONO. In contrast to our previous study Richter et al., J. Chem. Phys. 120, 6072 2004 , the dynamics is now performed in the presence of an external time-dependent field in order to be closer to experimental conditions. A six-dimensional dipole surface is computed. Using a previously developed potential energy surface Richter et al., J. Chem. Phys. 120, 1306 2004 , all eigenstates up to 4000 cm−1 are calculated. We simulate the dynamics during and after excitation by an electromagnetic pulse whose parameters are chosen to efficiently trigger the isomerization. Our investigations show that there is a selective isomerization pathway.
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Dates et versions

hal-00184763 , version 1 (02-11-2007)

Identifiants

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Falk Richter, Fabien Gatti, Céline Léonard, Frederic Le Quere, Hans-Dieter Meyer. Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field. Journal of Chemical Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩. ⟨hal-00184763⟩
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