Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field |
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Authors: | Richter Falk Gatti Fabien Léonard Céline Le Quéré Frédéric Meyer Hans-Dieter |
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Institution: | CTMM, Institut Charles Gerhardt, UMR 5253, CC 014, Université Montpellier II, F-34095 Montpellier Cedex 05, France. |
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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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