Institut des Sciences Moléculaires d'Orsay



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Home > Research Teams > Molecular systems, Astrophysics and Environment > Theoretical methods > Vibrational structure and dynamics

Vibrational structure and dynamics

Structure, dynamics and vibrational spectroscopy (IR, IRMPD, IR-2D, Raman) of molecules in the ground electronic state are analysed from different theoretical strategies at the atomic scale. Most of the algorithms and methods we use are developed within our group.

For hydrocarbonated molecules, quantum chemistry (DFT), semi-empirial (Tight-Binding) or empirical reactive (AIREBO) potentials are used to build their potential energy surfaces (PES). As these PES are complex (large number of local minima and high energy barriers), dedicated classical canonical and microcanonical simulations (Molecular dynamics, Metropolis Monte Carlo, Replica-Exchange Monte Carlo, kinetic Monte Carlo, Wang-Landau, Multi-canonical simulations) are run in order to properly sample the configurational and phase spaces and consequently to probe the effect of anharmonicity on their thermodynamical, structural, dynamical and spectroscopic properties.

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