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Wavepacket Dynamics of HONO Isomerization by TreaxmeA is a document available to read on EtoBox.
This document presents a time-dependent wavepacket study of the trans-cis isomerization of HONO with an external field. It calculates an accurate 6D dipole moment function and uses the previously developed 6D potential energy surface. The dynamics are simulated during and after excitation by a tailored femtosecond laser pulse using the multiconfiguration time-dependent Hatree method. A selective isomerization pathway is identified that proceeds through excitation of the NO stretch vibration, which efficient
- Author
- TreaxmeA
- Language
- EN