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- W2056537854 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 4000cm−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." @default.
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- W2056537854 date "2007-10-28" @default.
- W2056537854 modified "2023-10-13" @default.
- W2056537854 title "Time-dependent wave packet study on <i>trans-cis</i> isomerization of HONO driven by an external field" @default.
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- W2056537854 doi "https://doi.org/10.1063/1.2784553" @default.
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