A Multipronged Comparative Study of the Ultraviolet Photochemistry of 2-, 3-, and 4-Chlorophenol in the Gas Phase

Autor: Thomas A. A. Oliver, Julian Few, Vasilios G. Stavros, Gus Hancock, Stephanie J. Harris, Gareth Roberts, Tolga N. V. Karsili, S. Gowrie, David J. Hadden, Daniel Murdock, Benoît Soep, Dimitris Zaouris, Gloria Spighi, Andreas M. Wenge, Jeremy N. Harvey, Lionel Poisson, Michael N. R. Ashfold

Publikováno v: Harris, S J, Karsili, T N V, Murdock, D, Oliver, T A A, Wenge, A M, Zaouris, D K, Ashfold, M N R, Harvey, J N, Few, J D, Gowrie, S, Hancock, G, Hadden, D J, Roberts, G M, Stavros, V G, Spighi, G, Poisson, L & Soep, B 2015, ' A Multipronged Comparative Study of the Ultraviolet Photochemistry of 2-, 3-, and 4-Chlorophenol in the Gas Phase ', Journal of Physical Chemistry A, vol. 119, no. 23, pp. 6045-56 . https://doi.org/10.1021/jp511879k

The S1((1)ππ*) state of the (dominant) syn-conformer of 2-chlorophenol (2-ClPhOH) in the gas phase has a subpicosecond lifetime, whereas the corresponding S1 states of 3- and 4-ClPhOH have lifetimes that are, respectively, ∼2 and ∼3-orders of m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa80b555829ba6e955f050cba3c84f67
https://research-information.bris.ac.uk/en/publications/0e4f6821-c39d-431a-93fc-b1d31ebc0d6f

Gas phase dynamics of triplet formation in benzophenone

Autor: Benoît Soep, Marc-André Gaveau, Jean-Michel Mestdagh, Lionel Poisson, Gloria Spighi

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (20), pp.9610-9618. ⟨10.1039/c4cp00423j⟩
Physical Chemistry Chemical Physics, 2014, 16 (20), pp.9610-9618. ⟨10.1039/c4cp00423j⟩

International audience; Benzophenone is a prototype molecule for photochemistry in the triplet state through its high triplet yield and reactivity. We have investigated its dynamics of triplet formation under the isolated gas phase conditions via fem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddb40fe245b4ef5ce2c5329a436a9687
https://pubmed.ncbi.nlm.nih.gov/24728443

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

Autor: Maurizio Persico, Giovanni Granucci, Gloria Spighi

Publikováno v: The Journal of Chemical Physics. 137:22A501

In this paper we consider the inclusion of the spin-orbit interaction in surface hopping molecular dynamics simulations to take into account spin forbidden transitions. Two alternative approaches are examined. The spin-diabatic one makes use of eigen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6a2be5924b9bb95956ae6a01c02471f
https://doi.org/10.1063/1.4707737