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arXiv · 2004.06527

Spherical and hyperspherical harmonics representation of van der Waals aggregates

Andrea Lombardi·Federico Palazzetti·Vincenzo Aquilanti·Gaia Grossi·Alessandra F. Albernaz·Patricia R. P. Barreto·Ana Claudia P. S. Cruz
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Abstract

The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic molecule diatomic molecule interactions are shown.

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Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti, Gaia Grossi, Alessandra F. Albernaz, Patricia R. P. Barreto, Ana Claudia P. S. Cruz. 2020-04-14. Spherical and hyperspherical harmonics representation of van der Waals aggregates. https://doi.org/10.1063/1.4968631

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