Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

Physical Chemistry Chemical Physics : PCCP
J Patrick ZobelLeticia González

Abstract

The concept of finite temperature Wigner phase-space sampling allowing the population of vibrationally excited states is introduced and employed to study temperature effects on the absorption spectrum of 2-nitronaphtalene (2NN) and its relaxation dynamics. It is found that, despite the fact that the general deactivation mechanism of 2NN after light irradiation does not change with increasing temperature, i.e., after excitation to the singlet manifold, 2NN deactivates via internal conversion in less than 100 fs and then undergoes intersystem crossing to the triplet manifold before decaying to the lowest triplet state in less than 150 fs, the intersystem crossing rate increases at higher temperatures. This increase is attributed to the appearance of a new deactivation pathway, which is not operative at lower temperatures. The present example illustrates that appropriate initial conditions beyond the idealized temperature of 0 K are indispensable to obtain reliable excited state mechanisms, which can be then related to experimental conditions.

References

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May 10, 2011·Journal of Chemical Theory and Computation·Martin RichterLeticia González
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Mar 10, 2016·Physical Chemistry Chemical Physics : PCCP·Merle I S RöhrJens Petersen
Aug 3, 2017·The Journal of Physical Chemistry Letters·Andrew J Atkins, Leticia González
Nov 17, 2017·The Journal of Chemical Physics·Sebastian MaiLeticia González
Jan 30, 2018·Chemistry : a European Journal·J Patrick ZobelLeticia González
Mar 1, 2018·Annual Review of Physical Chemistry·Juan J Nogueira, Leticia González
Apr 26, 2018·Journal of Chemical Theory and Computation·Fábris Kossoski, Mario Barbatti
Nov 20, 2018·Wiley Interdisciplinary Reviews. Computational Molecular Science·Sebastian MaiLeticia González

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Citations

Oct 30, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Brendan Smith, Alexey V Akimov
Nov 15, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Martina De VettaLeticia González
Aug 31, 2020·Chemical Science·Pedro A Sánchez-MurciaLeticia González
Jul 24, 2021·The Journal of Chemical Physics·Yu Wang, Lena Simine
Oct 28, 2020·The Journal of Physical Chemistry. a·Muhammad Ardiansyah, Kurt R Brorsen
Mar 19, 2020·The Journal of Physical Chemistry. a·Ya-Hui ZhangGanglong Cui
Sep 2, 2021·JACS Au·J Patrick Zobel, Leticia González
Oct 15, 2021·Physical Chemistry Chemical Physics : PCCP·Gihan BasnayakeWen Li

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