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Density-difference-driven optimized embedding potential method to study the spectroscopy of Br2 in water clusters

AuthorsRoncero, Octavio ; Aguado, Alfredo ; Batista-Romero, F.A.; Bernal-Uruchurtu, M.I.; Hernández-Lamoneda, Ramón
Issue Date6-Feb-2015
PublisherAmerican Chemical Society
CitationJournal of Chemical Theory and Computation 11: 1155- 1164 (2015)
Abstract© 2015 American Chemical Society. A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation of excited states of Br2 within small water clusters. It is found that the strong interaction of Br2 with the lone electronic pair of the water molecules makes necessary to optimize specific embedding potentials for ground and excited electronic states, separately and using the corresponding densities. Diagnosis and convergence studies are presented with the aim of providing methods to be applied for the study of chromophores in solution. Also, some preliminary results obtained for the study of electronic states of Br2 in clathrate cages are presented.
Description10 págs.; 8 figs.
Publisher version (URL)http://dx.doi.org/10.1021/ct501140p
Identifiersdoi: 10.1021/ct501140p
issn: 1549-9626
Appears in Collections:(CFMAC-IFF) Artículos
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