Theoretical study of excitations in furan: spectra and molecular dynamics

The Journal of Chemical Physics
E V GromovL S Cederbaum

Abstract

The excitation spectra and molecular dynamics of furan associated with its low-lying excited singlet states 1A2(3s), 1B2(V), 1A1(V'), and 1B1(3p) are investigated using an ab initio quantum-dynamical approach. The ab initio results of our previous work [J. Chem. Phys. 119, 737 (2003)] on the potential energy surfaces (PES) of these states indicate that they are vibronically coupled with each other and subject to conical intersections. This should give rise to complex nonadiabatic nuclear dynamics. In the present work the dynamical problem is treated using adequate vibronic coupling models accounting for up to four coupled PES and thirteen vibrational degrees of freedom. The calculations were performed using the multiconfiguration time-dependent Hartree method for wave-packet propagation. It is found that in the low-energy region the nuclear dynamics of furan is governed mainly by vibronic coupling of the 1A2(3s) and 1B2(V) states, involving also the 1A1(V') state. These interactions are responsible for the ultrafast internal conversion from the 1B2(V) state, characterized by a transfer of the electronic population to the 1A2(3s) state on a time scale of approximately 25 fs. The calculated photoabsorption spectrum of furan is in...Continue Reading

References

May 2, 2000·The Journal of Organic Chemistry·M D'Auria

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Citations

Nov 4, 2011·The Journal of Chemical Physics·E V GromovH Köppel
Dec 15, 2005·The Journal of Chemical Physics·Andreas MarkmannLorenz S Cederbaum
Mar 18, 2010·The Journal of Chemical Physics·Sergio López-López, Mathias Nest
Jan 12, 2011·The Journal of Chemical Physics·Sergio López-LópezRocco Martinazzo
Dec 29, 2010·The Journal of Chemical Physics·Takao FujiVlasta Bonačić-Koutecký
Nov 3, 2010·The Journal of Chemical Physics·E V GromovH Köppel
May 18, 2017·Physical Chemistry Chemical Physics : PCCP·Danilo S BrambilaOlga Smirnova
Nov 5, 2015·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Reza OmidyanZahra Heidari
Jul 9, 2016·Physical Review Letters·A MarinelliZ Huang
Oct 10, 2020·The Journal of Chemical Physics·Anja RöderMarc Briant
Feb 24, 2021·The Journal of Physical Chemistry. a·Haobin Wang, Hans-Dieter Meyer
Jan 1, 2014·Journal of Chemical Theory and Computation·Weijie HuaShaul Mukamel
Sep 6, 2012·The Journal of Physical Chemistry. a·M BonfantiI Burghardt
Dec 22, 2006·The Journal of Physical Chemistry. a·Elsa Sánchez-GarcíaWolfram Sander

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