Solvent triggered change of the electron excitation route of KI in supercritical NH3

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The UV-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3 was studied combining classical molecular dynamics simulations with electronic structure calculations, and the results show that an abrupt change of the photoexcitation route of KI CIPs occurs at very low sol...

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Autor principal: Sciaini, G.
Otros Autores: Marceca, E., Fernández-Prini, R.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Chemical Society 2006
Acceso en línea:Registro en Scopus
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100 1 |a Sciaini, G. 
245 1 0 |a Solvent triggered change of the electron excitation route of KI in supercritical NH3 
260 |b American Chemical Society  |c 2006 
270 1 0 |m Fernández-Prini, R.; INQUIMAE/DQIAQF, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos AiresArgentina; email: rfprini@cnea.gov.ar 
506 |2 openaire  |e Política editorial 
504 |a Fox, M.A., (1992) Chem. Rev., 92, p. 365 
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504 |a Berry, R.S., (1979) Alkali Halide Vapors, , Davitovits, P., McFadden, D. L., Eds.; Academic: New York; see also references therein for earlier work 
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504 |a Dedonder-Lardeux, C., Grégoire, G., Jouvet, C., Martrenchard, S., Solgadi, D., (2000) Chem. Rev., 100, p. 4023 
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504 |a Elola, M.D., Laria, D., (2002) J. Chem. Phys., 117, p. 2238 
504 |a Sciaini, G., Marceca, E., Fernández-Prini, R., (2005) J. Supercrit. Fluids, 35, p. 106 
504 |a Sciaini, G., Marceca, E., Fernández-Prini, R., (2005) J. Phys. Chem. B, 109, p. 18949 
504 |a note; Case, D.A., Darden, T.A., Cheatham III, T.E., Simmerling, C.L., Wang, J., Duke, R.E., Luo, R., Kollman, P.A., (2004) AMBER, 8. , University of California: San Francisco, CA 
504 |a Impey, W., Klein, M.L., (1984) Chem. Phys. Lett., 104, p. 579 
504 |a Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (1998) Gaussian 98, , Gaussian, Inc.: Pittsburgh, PA 
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504 |a note; note; Hinchliffe, A., Bounds, D.G., Klein, M.L., McDonald, I.R., Righini, R., (1981) J. Chem. Phys., 74, p. 1211 
520 3 |a The UV-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3 was studied combining classical molecular dynamics simulations with electronic structure calculations, and the results show that an abrupt change of the photoexcitation route of KI CIPs occurs at very low solvent densities. Few NH3 solvating molecules are required to hamper the well-known photoinduced intramolecular electron (e-) transfer observed in isolated ion pairs of alkali metal halides in the vapor drawing the e- to solvent cavities leading to a charge-transfer-to-solvent process. © 2006 American Chemical Society.  |l eng 
593 |a INQUIMAE/DQIAQF, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina 
593 |a UAQ, Comisión Nacional de Energía Atómica, Argentina 
690 1 0 |a ALKALI METALS 
690 1 0 |a CHARGE TRANSFER 
690 1 0 |a ELECTRONIC STRUCTURE 
690 1 0 |a HALOGEN COMPOUNDS 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a SOLVENTS 
690 1 0 |a CONTACT ION PAIRS (CIP) 
690 1 0 |a ION PAIRS 
690 1 0 |a PHOTOEXCITATION 
690 1 0 |a SOLVENT DENSITIES 
690 1 0 |a AMMONIA 
700 1 |a Marceca, E. 
700 1 |a Fernández-Prini, R. 
773 0 |d American Chemical Society, 2006  |g v. 110  |h pp. 8921-8923  |k n. 18  |p J Phys Chem B  |x 15206106  |w (AR-BaUEN)CENRE-5879  |t Journal of Physical Chemistry B 
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856 4 0 |u https://doi.org/10.1021/jp061110g  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_15206106_v110_n18_p8921_Sciaini  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n18_p8921_Sciaini  |y Registro en la Biblioteca Digital 
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962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
963 |a VARI 
999 |c 68133 

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