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

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.

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

• Journal Article Type: Article
• Acceptance Date: Nov 19, 2018
• Online Publication Date: Nov 24, 2018
• Publication Date: Jan 1, 2019
• Deposit Date: Jan 29, 2019
• Publicly Available Date: Nov 25, 2019
• Journal: Chemical Physics Letters
• Print ISSN: 0009-2614
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 715
• Pages: 347-353
• DOI: https://doi.org/10.1016/j.cplett.2018.11.035
• Keywords: Quantum dynamics; Bound states; Time-dependent; Van der Waals; MCTDH
• Public URL: https://hull-repository.worktribe.com/output/1196859
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S000926141830962X?via%3Dihub
• Related Public URLs: https://hal.archives-ouvertes.fr/hal-01927906
• Contract Date: Mar 7, 2019