Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach - Archive ouverte HAL Access content directly
Journal Articles Chemical Physics Letters Year : 2019

Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach

Abstract

We compute the rovibrational eigenstates of the H 2 O-H 2 Van der Waals complex using the accurate rigid-rotor potential energy surface of Valiron et al. [J. Chem. Phys. 129, 134306 (2008)] with the MultiConfiguration Time Dependent Hartree (MCTDH) method. The J = 0 − 2 rovibrational bound states calculations are done with the Block Improved Relaxation procedure of MCTDH and the subsequent assignment of the states is achieved by inspection of the wavefunctions' properties. The results of this work are found to be in close agreement with previous time independent calculations reported for this complex and therefore supports the use of the MCTDH approach for the rovibrational spectroscopic study of such weakly bound complexes.
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hal-03063989 , version 1 (14-12-2020)

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Steve Ndengué, Yohann Scribano, David Benoit, Fabien Gatti, Richard Dawes. Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach. Chemical Physics Letters, 2019, 715, pp.347-353. ⟨10.1016/j.cplett.2018.11.035⟩. ⟨hal-03063989⟩
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