. En, comme indépendant du temps, les solutionsétaientsolutionsétaient cherchées sous la forme d'ondes stationnaires, dont la partie dépendant du temps ne faisait objet d'´ etude. Dans ce chapitre, le hamiltonien de Schrödinger intègre une dépendance par rapport au temps ; l'´ equation sera donc traitée en conséquence, Leprobì eme est ici traité suivant l'approche de la théorie de la fonctionnelle de la densité dépendant du temps (TD-DFT)

X. En-comparaison-directe-avec, 16), la quantité d'´ echange Hartree-Fock incorporée dans xDH-PBE0 (7.17) est légèrement plus importante, mais reste du même ordre que celle incorporée dans XYG3 (7.11) (0,80) On note toutefois que cette quantité d'´ echange exact est beaucoup plus importante que

N. La-seconde-base-de-données-est-la, Déjà mentionnée au chapitre 6, cette base regroupe trente-et-uné energies de liaison faible de référence, dont sixénergiessixénergies de liaison hydrogènes, septénergiessepténergies de complexesàcomplexesà transfert de charge, sixénergiessixénergies de dipoles en interaction, septénergiessepténergies d'interactions faibles, et cinqénergiescinqénergies de complexes en interaction ? ? ?. La base triple, pp.31-37

. Latroisì-eme-base-de-données-est-la-s-22, Cettedernì ere regroupè a nouveau vingtdeuxénergiesdeuxénergies d'interactions faibles, dont septénergiessepténergies de liaisons hydrogène, huiténergieshuiténergies de complexes dont les interactions sontàsontà caractère dispersif, et sept autresénergiesautresénergies d'interaction faibles diverses. La base triple, pp.6-311

A. Latroisì-eme-base-de-données-appelée, 173] est composée d'´ energies relatives de conformères d'alcanes enéquilibreenéquilibre. La taille des conformèresconformèresétudiés va du n-butane au n-octane, et lesénergieslesénergies de références sont obtenuesàobtenuesà partir de méthodes CCSD(T) additionnée d'une extrapolation de Weizmann

S. Dénommée, elle incorpore desénergiesdesénergies de références CCSD(T) extrapolée sur une basecompì ete CBS. La base quadruple-? aug-def2-QZVP

.. Des-spectres-aux-facteurs-de-réponse-simulés, 106 8.2.1 Analogie entre théorie et expérience, p.107

. Le-modèle-d, ajustement de largeurs de bandes au spectre UV-visible expérimental [100] détaillé au chapitre 5, et misàmisà l'´ epreuve lors de l'estimation des coefficients de réponse ( §8) présente ses limites lorsque les transitionsélectroniquestransitionsélectroniques verticales données par la TD-DFT ne sont pas

. Dans-le-but-d-'affiner-le-modèle, et donc d'obtenir une structure de bande en complet accord avec l'expérience, l'´ etude du couplage vibronique ( §3) est nécessaire. Dans ce chapitre le couplage entre le systèmé electronique suivant l'approximation de Born-Oppenheimer [16], et le système vibrationnel dans cette même approximation est icí eprouvé

. Couplage-vibronique-et-banc-d, essai La molécule de référence sur laquelle será etudiée l'influence de la taille de la base de fonctions gaussiennes, et du type de fonctionnellesétantfonctionnellesétant choisi commé etant la 1,4-diamino-9,10- anthraquinone, les calculs relatifs au couplage vibronique sontàsontà présent menés dans l

. La-méthode-mise-enlumì-ere-au-chapitre, et mettant en avant la résolution de structures de bandes d'absorption UV-visible suivant le couplage vibronique ( §3) est capable de décrire de façon précise le processus d'excitationélectroniqueexcitationélectronique. En outre, cette méthode est ici appliquéeappliquéè a des systèmes chimiques d'intérêt biologique, molécules utilisées couramment comme sonde photochimique par les biologistes. Elle estégalementétenduèestégalementestégalementétenduè a l'´ etude du processus de fluorescence

. Dans-le-cas, espèce neutre N 2 est suffisamment long pour que l'´ equilibre puisse s'´ etablir, seule l'espèce anionique sera capable d'´ emettre un photon

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T. , L. Bahers, and C. , Adamo et I. Ciofini : Theoretical determination of the pKas of the 8-hydroxyquinoline-5-sulfonic acid: a DFT based approach, Chemical Physics Letters, vol.472, pp.1-330, 2009.

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G. F. Mangiatordi, E. Brémond, and C. , DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics, Journal of Chemical Theory and Computation, vol.8, issue.9, pp.3082-3088, 2012.
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I. Y. Zhang, N. Q. Su, E. Brémond, C. Adamo, and X. Xu, Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0, The Journal of Chemical Physics, vol.136, issue.17, p.136174103, 2012.
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D. Jacquemin, E. Brémond, I. Ciofini, and C. , Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example, The Journal of Physical Chemistry Letters, vol.3, issue.4, pp.468-471, 2012.
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E. Brémond and C. Adamo, Seeking for parameter-free double-hybrid functionals: The PBE0-DH model, The Journal of Chemical Physics, vol.135, issue.2, p.24106, 2011.
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E. Brémond, J. Kieffer, and C. Adamo, A reliable method for fitting TD-DFT transitions to experimental UV???visible spectra, Journal of Molecular Structure: THEOCHEM, vol.954, issue.1-3, pp.1-352, 2010.
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J. Kieffer, E. Brémond, P. Lienard, and G. Boccardi, In silico assessment of drug substances chemical stability, Journal of Molecular Structure: THEOCHEM, vol.954, issue.1-3, pp.1-375, 2010.
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P. L. Popelier and E. Brémond, Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential, International Journal of Quantum Chemistry, vol.109, issue.11, pp.2542-2553, 2009.
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C. A. Guido, E. Brémond, C. Adamo, and P. Cortona, OneThird: a new recipe for the PBE0 paradigm, The Journal of Chemical Physics, 2012.

E. Brémond, M. E. Alberto, N. Russo, G. Ricci, I. Ciofini et al., Adamo : Fluorescence properties of a NIR-emitting fluorescence probes: insights from TD-DFT, Physical Chemistry Chemical Physics, 2012.

E. Brémond, P. Cortona, and C. , Adamo : A simple connection through the PBE-like exchange. En préparation, 2012.

E. Brémond, G. Ricci, and C. Adamo, In silico assessment of the HPLC-UV response coefficients. En préparation, 2012.

V. Prana, E. Brémond, G. Fayet, P. Rotureau, and C. Adamo, CAllIsto: a program package for conformational post-treatment by clustering. En préparation, 2012.