Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential

Aude Simon (1) , Christophe Iftner (1) , Joëlle Mascetti (2) , Fernand Spiegelman (1)

1 MAD - Modélisation, Agrégats, Dynamique (LCPQ)
2 ISM - Institut des Sciences Moléculaires

Mots clés: molecular dynamic simulation

Domaines: Chimie

Aude Simon, Christophe Iftner, Joëlle Mascetti, Fernand Spiegelman. Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential. Journal of Physical Chemistry A, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩. ⟨hal-01149493⟩