Estimation of electronic coupling in π -stacked donor-bridge-acceptor systems: correction of the two-state model

Comparison of donor-acceptor electronic couplings calculated within two-state and three-state models suggests that the two-state treatment can provide unreliable estimates of Vda because of neglecting the multistate effects. We show that in most cases accurate values of the electronic coupling in a π stack, where donor and acceptor are separated by a bridging unit, can be obtained as Ṽ da = (E2 - E1) μ12 Rda + (2 E3 - E1 - E2) 2 μ13 μ23 Rda2, where E1, E2, and E3 are adiabatic energies of the ground, charge-transfer, and bridge states, respectively, μij is the transition dipole moments between the states i and j, and Rda is the distance between the planes of donor and acceptor. In this expression based on the generalized Mulliken-Hush approach, the first term corresponds to the coupling derived within a two-state model, whereas the second term is the superexchange correction accounting for the bridge effect. The formula is extended to bridges consisting of several subunits. The influence of the donor-acceptor energy mismatch on the excess charge distribution, adiabatic dipole and transition moments, and electronic couplings is examined. A diagnostic is developed to determine whether the two-state approach can be applied. Based on numerical results, we showed that the superexchange correction considerably improves estimates of the donor-acceptor coupling derived within a two-state approach. In most cases when the two-state scheme fails, the formula gives reliable results which are in good agreement (within 5%) with the data of the three-state generalized Mulliken-Hush model

L'Avancement du temps didactique lors des "moments à dominance verbale" en séance de basket-ball. Etude comparative chez un enseignant généraliste et un enseignant spécialiste

L’éducation physique (EP) est considérée comme une discipline fortement caractérisée par le «faire». Ce sont des mouvements, des gestes, des techniques ou des tactiques en situation et leurs résultats qui sont évalués. C’est aussi à travers le «faire moteur» que majoritairement est pensé le processus d’apprentissage des élèves. Toutefois, si les actions motrices se trouvent au centre des préoccupations disciplinaires, les leçons d’éducation physique comportent toujours une part, parfois assez importante, des «moments à dominance verbale» (MàDV). Ces derniers renvoient aux phases de la séance durant lesquelles l’enseignant et/ou les élèves communiquent verbalement (des gestes ou des démonstrations peuvent accompagner la parole). Le temps dédié aux consignes initiales, le temps des régulations après une situation de jeu ou le temps des feed-back sont des exemples typiques

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Compact expressions, complete through second order in electrical and/or mechanical anharmonicity, are given for the dynamic dipole vibrational polarizability and dynamic first and second vibrational hyperpolarizabilities. Certain contributions not previously formulated are now included

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Two common methods of accounting for electric-field-induced perturbations to molecular vibration are analyzed and compared. The first method is based on a perturbation-theoretic treatment and the second on a finite-field treatment. The relationship between the two, which is not immediately apparent, is made by developing an algebraic formalism for the latter. Some of the higher-order terms in this development are documented here for the first time. As well as considering vibrational dipole polarizabilities and hyperpolarizabilities, we also make mention of the vibrational Stark effec

Pla de màrqueting de l’hotel Moments de Film

Treball sobre la creació d’un pla de màrqueting d’un hotel temàtic fictici. Aquest sorgeix d’un objectiu secundari fruit d’una motivació personal amb interès cap a la coneixença dels hotels temàtics, que responia a les següents preguntes: Què és un hotel temàtic? Quins tipus d’hotels temàtics podem trobar? Quan sorgeixen els hotels temàtics? El Pla de Màrqueting representa el desenvolupament d’una idea creativa, imaginant que els hotels poden ser molt més que un simple allotjament. Poden esdevenir llocs que poden conduir cap al món de les sensacions i de les experiències úniques