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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]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Intermolecular rovibrational bound states of H2O[sbnd]H2 dimer from a MultiConfiguration Time Dependent Hartree approach.
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Jan2019, Vol. 715, p347-353. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Multi-configurational+self-consistent+field+method%22">Multi-configurational self-consistent field method</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+peroxide%22">Hydrogen peroxide</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+theory%22">Quantum theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+clusters%22">Molecular clusters</searchLink>
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  Data: 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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  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.cplett.2018.11.035
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        Text: English
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      – SubjectFull: Hydrogen peroxide
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      – SubjectFull: Potential energy surfaces
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      – SubjectFull: Molecular clusters
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              Text: Jan2019
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