Intermolecular Rovibrational Bound States of H₂O-H₂ Dimer from a MultiConfiguration Time Dependent Hartree Approach

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.

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Bound states; MCTDH; Quantum dynamics; Time-dependent; Van der Waals

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2019 Elsevier B.V., All rights reserved.

Publication Date

01 Jan 2019

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