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

Abstract : 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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https://hal.archives-ouvertes.fr/hal-00184763
Contributor : Fabien Gatti <>
Submitted on : Friday, November 2, 2007 - 10:13:00 AM
Last modification on : Tuesday, February 9, 2021 - 11:24:41 AM
Long-term archiving on: : Monday, April 12, 2010 - 1:10:58 AM

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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, American Institute of Physics, 2007, 127, pp.164315. ⟨10.1063/1.2784553⟩. ⟨hal-00184763⟩

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