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Intermolecular rovibrational bound states of H2O[sbnd]H2 dimer from a MultiConfiguration Time Dependent Hartree approach.

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Title: Intermolecular rovibrational bound states of H2O[sbnd]H2 dimer from a MultiConfiguration Time Dependent Hartree approach.
Authors: Ndengué, Steve A.1, Scribano, Yohann1, Benoit, David M.1, Gatti, Fabien1, Dawes, Richard1
Source: Chemical Physics Letters. Jan2019, Vol. 715, p347-353. 7p.
Subjects: Multi-configurational self-consistent field method, Hydrogen peroxide, Potential energy surfaces, Quantum theory, Molecular clusters
Abstract: Graphical abstract Highlights • Rovibrational states of the H 2 O H 2 complex were computed using the MCTDH method. • Precise agreement between these calculations and previous time-independent calculations was obtained. • This confirmation of the accuracy and efficiency of the MCTDH method in this context opens up many possible applications. 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. (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. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Graphical abstract Highlights • Rovibrational states of the H 2 O H 2 complex were computed using the MCTDH method. • Precise agreement between these calculations and previous time-independent calculations was obtained. • This confirmation of the accuracy and efficiency of the MCTDH method in this context opens up many possible applications. 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. (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. [ABSTRACT FROM AUTHOR]
ISSN:00092614
DOI:10.1016/j.cplett.2018.11.035