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Non-adiabatic quantum reactive scattering in hyperspherical coordinates.

Brian K Kendrick1

  • 1Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

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|February 3, 2018
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Summary
This summary is machine-generated.

A new quantum scattering method models ultracold reactions, confirming geometric phase effects in hydrogen exchange reactions. This approach accurately captures complex interactions, validating theoretical predictions for these fundamental chemical processes.

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Area of Science:

  • Quantum chemistry
  • Chemical physics
  • Reaction dynamics

Background:

  • Electronically non-adiabatic reactions involve coupled electronic states, often exhibiting conical intersections.
  • Geometric phase effects significantly influence ultracold chemical reactions, impacting reaction rates and resonances.
  • Accurate quantum scattering calculations are crucial for understanding reaction dynamics at low temperatures.

Purpose of the Study:

  • To develop and apply a new, fully non-adiabatic quantum reactive scattering methodology.
  • To investigate the role of geometric phase effects in ultracold hydrogen exchange reactions.
  • To compute state-to-state scattering matrices and rate coefficients for H/D + HD reactions.

Main Methods:

  • Time-independent coupled channel formalism with adiabatically adjusting principal axis hyperspherical coordinates.
  • Inclusion of all six degrees of freedom, non-zero total angular momentum (J), and identical particle exchange symmetry.
  • Development of a new diabatic potential energy matrix based on existing adiabatic surfaces for H3.

Main Results:

  • Computed rate coefficients for H/D + HD(v=4, j=0) reactions from 1 μK to 100 K.
  • Reproduced previously reported rates that included geometric phase effects.
  • Confirmed dramatic enhancements and suppressions of ultracold rates due to geometric phase and its impact on resonances.

Conclusions:

  • The new non-adiabatic methodology accurately captures geometric phase effects in ultracold reactions.
  • This work represents the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction.
  • The study validates the critical importance of the geometric phase on Wigner threshold behavior in chemical reactions.