Quantum Defect Theory for Cold Chemistry with Product Quantum State Resolution

Abstract

We present a formalism for cold and ultracold atom-diatom chemical reactions that combines a quantum close-coupling method at short-range with quantum defect theory at long-range. The method yields full state-to-state rovibrationally resolved cross sections as in standard close-coupling (CC) calculations but at a considerably less computational expense. This hybrid approach exploits the simplicity of MQDT while treating the short-range interaction explicitly using quantum CC calculations. The method, demonstrated for D+H${}_2\to$ HD+H collisions with rovibrational quantum state resolution of the HD product, is shown to be accurate for a wide range of collision energies and initial conditions. The hybrid CC-MQDT formalism may provide an alternative approach to full CC calculations for cold and ultracold reactions.

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Cited by in corpus (2)

• Adiabatic Channel Capture Theory Applied to Cold Atom-Molecule Reactions: Li + CaH -> LiH + Ca at 1 K
• Multichannel quantum-defect theory for anisotropic interactions