Quantum defect theory for cold chemistry with product-quantum-state resolution

Jisha Hazra, Brandon P. Ruzic, John L. Bohn, and N. Balakrishnan
Phys. Rev. A 90, 062703 – Published 1 December 2014

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+H2HD+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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  • Received 16 October 2014

DOI:https://doi.org/10.1103/PhysRevA.90.062703

©2014 American Physical Society

Authors & Affiliations

Jisha Hazra1, Brandon P. Ruzic2, John L. Bohn2, and N. Balakrishnan1

  • 1Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA
  • 2JILA, NIST, and Department of Physics, University of Colorado, Boulder, Colorado 80309, USA

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Vol. 90, Iss. 6 — December 2014

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