We report a preliminary investigation on the potential energy surface of interacting pairs of silver dimers, Ag2. A portion of the potential energy surface, corresponding to a range of separation distances between the centers of mass of the two dimers, and four different mutual orientations, has been explored by quantum chemical calculations. This study represents the first step toward the realization of analytical potential energy surfaces to be employed in molecular dynamics simulations.
Exploring the potential energy surface of interacting pairs of Ag dimers
Caglioti C.;Monarca L.;Pennetta C.;Ragonese F.;Palazzetti F.
;Fioretti B.
2022
Abstract
We report a preliminary investigation on the potential energy surface of interacting pairs of silver dimers, Ag2. A portion of the potential energy surface, corresponding to a range of separation distances between the centers of mass of the two dimers, and four different mutual orientations, has been explored by quantum chemical calculations. This study represents the first step toward the realization of analytical potential energy surfaces to be employed in molecular dynamics simulations.File in questo prodotto:
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