Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree Approach
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.
S. Ndengué et al., "Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree Approach," Chemical Physics Letters, vol. 668, pp. 42-46, Elsevier B.V., Jan 2017.
The definitive version is available at https://doi.org/10.1016/j.cplett.2016.12.012
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)
Article - Journal
© 2017 Elsevier B.V., All rights reserved.
01 Jan 2017