Testing a Potential Averaging for Quantum Inelastic Dynamics

The present work supports earlier work that there is a possible path which reduces the computational demands by simplifying the multidimensional potential energy surface while using the exact CC quantum dynamics to extract scattering attributes.

This is applied successfully to the case of ¹¹BN^–(<i>X</i>²Σ⁺, <i>j</i>₁) in collision with H₂(<i>X</i>¹Σ_<i>g</i>⁺, <i>j</i>₂ = 0), the former being an anion of interest in laser cooling at cryogenic temperatures. The exact CC calculations of the quantum dynamics, using either the full four-dimensional (4D) potential energy surface (PES) or its two-dimensional (2D) averaging (discussed in the main text), show that quantum attributes from the two procedures turn out to be essentially the same.