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ABC+D: A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality.

Dongzheng YangShijie ChaiDai-Qian XieHua Guo
Published in: The Journal of chemical physics (2023)
We discuss the details of a time-independent quantum mechanical method and its implementation for full-dimensional non-reactive scattering between a closed-shell triatomic molecule and a closed-shell atom. By solving the time-independent Schrödinger equation within the coupled-channel framework using a log-derivative method, the state-to-state scattering matrix (S-matrix) can be determined for inelastic scattering involving both the rotational and vibrational modes of the molecule. Various approximations are also implemented. The ABC+D code provides an important platform for understanding an array of physical phenomena involving collisions between atoms and molecules.
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