Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation

The Journal of Physical Chemistry Letters
L BonnetJ S Francisco

Abstract

Full-dimensional semiclassical dynamical calculations combining classical paths and Bohr quantization of product internal motions are reported for the prototype photofragmentation of isocyanic acid in the S1 state. These calculations allow one to closely reproduce for the first time key features of state-of-the-art imaging measurements at photolysis wavelengths of 201 and 210 nm while providing insight into the underlying dissociation mechanism. Quantum scattering calculations being beyond reach for most polyatomic fissions, pair-correlated data on these processes are much more often measured than predicted. Our theoretical approach can be used to fill this gap.

References

May 18, 2011·Proceedings of the National Academy of Sciences of the United States of America·James M RobertsJoost de Gouw
Mar 13, 2014·The Journal of Physical Chemistry. a·Zhiguo ZhangXueming Yang
Apr 3, 2014·The Journal of Physical Chemistry Letters·Changjian XieHua Guo

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Citations

Jul 21, 2017·Physical Chemistry Chemical Physics : PCCP·Laurent Bonnet, Joaquin Espinosa-Garcia
Oct 7, 2020·Physical Chemistry Chemical Physics : PCCP·Alberto Rodríguez-FernándezRicardo Díez Muiño
Nov 28, 2019·The Journal of Physical Chemistry Letters·A Rodríguez-FernándezR Díez Muiño

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