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

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 ca...

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Bibliographic Details
Published inChemical physics letters Vol. 715; pp. 347 - 353
Main Authors Ndengué, Steve A., Scribano, Yohann, Benoit, David M., Gatti, Fabien, Dawes, Richard
Format Journal Article
LanguageEnglish
Published Elsevier 01.01.2019
Subjects
Atomic and Molecular Clusters
Chemical Physics
Chemical Sciences
Computational Physics
or physical chemistry
Physics
Quantum Physics
Theoretical and
Chemical Physics Letters Quantum Dynamics
Time-dependent
Van der Waals
Bound states
MCTDH
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Summary: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.
ISSN:0009-2614
DOI:10.1016/j.cplett.2018.11.035