. Pour, ils sont uniformément répartis sur une sphère : ? i (t = 0) varie uniformément sur l'intervalle (0, 2?), et ? i (t = 0) varie uniformément suivant sin ? sur l'intervalle (0, ?) Commè a t = 0 la molécule diatomique ne tourne pas (J = 0), les impulsions conjuguées des variables angulaires, p ?,i (t = 0) et p ?,i (t = 0) sont priseségalesàpriseségales priseségalesà zéro. Les positions initiales des trajectoires quantiques, X i (t = 0) et Y i (t = 0) sont choisies uniformément dans une cellule unitaire, avec leurs impulsions conjugéesconjugéeségalesconjugéeségalesà zéro puisque nous sommes en incidence normale. Les distances initialesàinitialesà la surface Z i (t = 0) sont choisies telles qu'elles reproduisent la distribution de probabilité associéè a la fonction d'onde initiale suivant Z, c'est-` a-dire la gaussienne ? 0 (Z) (´ eq. (5.2.8)). Ici, la position moyenne initiale et la largeur de ? 0 (Z) sont choisies telles que le paquet d'ondes estentì erement dans la zone sans intéractionintéractionà t = 0. Rappelons que pour le calcul exact avec la méthode MCTDH, les conditions initiales avaientétéavaientété choisies telles que le paquet d'ondes gaussien ? 0 (Z) se trouvait dans une zone d'intéraction faible mais non nulle, et ce afin de diminuer autant que possible la taille de la grille et le temps de propagation nécessairenécessairè a l'obtention des résultats. Ici, nous n'avons pas cette contrainte, En effet, Z est dans le cadre de notre approche une variable classique : nous ne propageons que des trajectoires classiques suivant ce degré de liberté. Ainsi, nous n'avons pas besoin de grille, et pouvons donc placeràplacerà t = 0 le paquet d'ondes ? 0 (Z) plus loin de la surface

. Fig, Probabilités de diffraction en fonction de l'´ energie de collision, comme indiquées sur la figure. Lignes continues : résultats exacts obtenus par la méthode MCTDH (´ eq. 5.2.9) ; symboles : résultats de la méthode MQCB

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