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Full-dimensional quantum scattering calculations on ultracold atom-molecule collisions in magnetic fields: The role of molecular vibrations

TitleFull-dimensional quantum scattering calculations on ultracold atom-molecule collisions in magnetic fields: The role of molecular vibrations
Publication TypeJournal Article
Year of Publication2020
AuthorsM. Morita, J. Klos, and
JournalPhys. Rev. Res.
Volume2
Abstract

{Rigorous quantum scattering calculations on ultracold molecular collisions in external fields present an outstanding computational problem due to strongly anisotropic atom-molecule interactions that depend on the relative orientation of the collision partners, as well as on their vibrational degrees of freedom. Here, we present the first numerically exact three-dimensional quantum scattering calculations on strongly anisotropic atom-molecule (Li + CaH) collisions in an external magnetic field based on the parity-adapted total angular momentum representation and a new three-dimensional potential energy surface for the triplet Li-CaH collision complex developed using the unrestricted coupled-cluster method with single, double, and perturbative triple excitations and a large quadruple-zeta-type basis set. We find that while the full three-dimensional treatment is necessary for the accurate description of cold Li(M-S = 1/2) + CaH(v = 0

DOI10.1103/PhysRevResearch.2.043294