Quantum dynamics of the excited-state intramolecular proton transfer in 2-(2'-Hydroxyphenyl)benzothiazole

Justin Kim, Yinghua Wu, Jean-Luc Bredas, Victor Batista*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The excited-state intramolecular proton-transfer dynamics and photoabsorption associated with the ketoenolic tautomerization reaction in 2-(2'-hydroxyphenyl)benzothiazole are simulated according to a numerically exact quantum-dynamics propagation method and a full-dimensional excited-state potential energy surface based on an ab initio reaction surface Hamiltonian. The simulations involve the propagation of 69-dimensional wave packets according to the matching-pursuit/split-operator Fourier transform (MP/SOFT) method (Wu, Y.; Batista, V. S. J. Chem. Phys. 2004, 121, 1676-1686). The underlying propagation scheme recursively applies the time-evolution operator as defined by the Trotter expansion to second-order accuracy in dynamically adaptive coherent-state expansions. Computations of time-dependent survival amplitudes, the time-dependent product population, and photoabsorption linewidths are compared to experimental data. The reported results provide fundamental insight on the nature of the excited-state reaction dynamics and demonstrate the capabilities of the MP/SOFT method as a powerful computational tool to study ultrafast reaction dynamics in polyatomic systems.

Original languageEnglish (US)
Pages (from-to)187-197
Number of pages11
JournalIsrael Journal of Chemistry
Volume49
Issue number2
DOIs
StatePublished - Dec 1 2009

ASJC Scopus subject areas

  • Chemistry(all)

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