Quantum Defect Theory for Ultracold State-Resolved Chemistry

POSTER

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.

Authors

  • Jisha Hazra

    University of Nevada Las Vegas, Department of Chemistry, University of Nevada, Las Vegas, NV 89154, Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, Univerity of Nevada Las Vegas

  • Brandon Ruzic

    JILA, NIST, and Department of Physics, University of Colorado, Boulder

  • John Bohn

    JILA; NIST; University of Colorado, Boulder, JILA; NIST: U. of Colorado, Boulder, JILA, University of Colorado, and National Institute of Standards and Technology, JILA, NIST, and Department of Physics, University of Colorado, Boulder, JILA, NIST, and the University of Colorado

  • Balakrishnan Naduvalath

    University of Nevada Las Vegas, Department of Chemistry, University of Nevada, Las Vegas, NV 89154, Department of Chemistry, University of Nevada Las Vegas, Las Vegas, NV 89154, UNLV