Over the last few decades, the MultiConfiguration Time Dependent Hartree (MCTDH) method has become a powerful tool for quantum dynamical studies of molecules. MCTDH and its variants have emerged as methods of choice when the dimensionality of the system becomes large. In this talk we will showcase new avenues for the application of the MCTDH method, namely studies of the spectroscopy and inelastic scattering of molecules relevant to astrophysics. We will present rovibrational levels and inelastic scattering cross-sections for a few systems (H2O-Ar, CH3COOH-He, H2O-H2) to illustrate some of the range of applications of the method. Results will be compared with other calculations and experiments. We will also discuss the extension of these calculations to other types of systems.

MCTDH computations of inelastic scattering and molecular spectroscopy for astrochemically relevant molecules

256th National Meeting (2018)

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