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Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach

Ndengué, Steve A.; Scribano, Yohann; Benoit, David M.; Gatti, Fabien; Dawes, Richard

Authors

Steve A. Ndengué

Yohann Scribano

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry

Fabien Gatti

Richard Dawes



Abstract

We compute the rovibrational eigenstates of the H2O–H2 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.

Journal Article Type Article
Publication Date Jan 1, 2019
Journal Chemical Physics Letters
Print ISSN 0009-2614
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 715
Pages 347-353
APA6 Citation Ndengué, S. A., Scribano, Y., Benoit, D. M., Gatti, F., & Dawes, R. (2019). Intermolecular rovibrational bound states of H2O–H2 dimer from a multiconfiguration time dependent Hartree approach. Chemical Physics Letters, 715, 347-353. https://doi.org/10.1016/j.cplett.2018.11.035
DOI https://doi.org/10.1016/j.cplett.2018.11.035
Keywords Quantum dynamics; Bound states; Time-dependent; Van der Waals; MCTDH
Publisher URL https://www.sciencedirect.com/science/article/pii/S000926141830962X?via%3Dihub
Related Public URLs https://hal.archives-ouvertes.fr/hal-01927906

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Copyright Statement
© 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/





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