Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree Approach

Abstract

The inelastic scattering between a rigid rotor triatomic molecule and an atom is described within the frame of the MultiConfiguration Time dependent Hartree (MCTDH) method. Sample calculations are done on the H2O-Ar system for which a flexible 6D PES (used here in the rigid rotor approximation) has been recently computed in our group and will be presented separately. The results are compared with corresponding time independent calculations using the Arthurs and Dalgarno approach and confirm as expected the equivalence of the two methods.

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Inelastic Scattering; Quantum Theory; AR System; Close Coupling; Hartree Approach; Multiconfiguration; Quantum Dynamics; Time Dependent; Time Independents; Triatomic Molecules; Rigid Rotors

International Standard Serial Number (ISSN)

0009-2614

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2017 Elsevier B.V., All rights reserved.

Publication Date

01 Jan 2017

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