Intermolecular Rovibrational Bound States of H₂O-H₂ Dimer from a MultiConfiguration Time Dependent Hartree Approach
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.
S. A. Ndengue et al., "Intermolecular Rovibrational Bound States of H₂O-H₂ Dimer from a MultiConfiguration Time Dependent Hartree Approach," Chemical Physics Letters, vol. 715, pp. 347 - 353, Elsevier B.V., Jan 2019.
The definitive version is available at https://doi.org/10.1016/j.cplett.2018.11.035
Center for High Performance Computing Research
Keywords and Phrases
Bound states; MCTDH; Quantum dynamics; Time-dependent; Van der Waals
International Standard Serial Number (ISSN)
Article - Journal
© 2019 Elsevier B.V., All rights reserved.
01 Jan 2019