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Title: Symmetry and the geometric phase in ultracold hydrogen-exchange reactions

Quantum reactive scattering calculations are reported for the ultracold hydrogen-exchange reaction and its non-reactive atom-exchange isotopic counterparts, proceeding from excited rotational states. It is shown that while the geometric phase (GP) does not necessarily control the reaction to all final states, one can always find final states where it does. For the isotopic counterpart reactions, these states can be used to make a measurement of the GP effect by separately measuring the even and odd symmetry contributions, which experimentally requires nuclear-spin final-state resolution. This follows from symmetry considerations that make the even and odd identical-particle exchange symmetry wavefunctions which include the GP locally equivalent to the opposite symmetry wavefunctions which do not. It is shown how this equivalence can be used to define a constant which quantifies the GP effect and can be obtained solely from experimentally observable rates. Furthermore, this equivalence reflects the important role that discrete symmetries play in ultracold chemistry and highlights the key role that ultracold reactions can play in understanding fundamental aspects of chemical reactivity more generally.
Authors:
ORCiD logo [1] ;  [1] ; ORCiD logo [1] ; ORCiD logo [2]
  1. Univ. of Nevada, Las Vegas, NV (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-17-23377
Journal ID: ISSN 0021-9606
Grant/Contract Number:
AC52-06NA25396; 20170221ER
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Atomic and Nuclear Physics; Inorganic and Physical Chemistry; geometric phase; Berry phase; ultracold chemistry; molecular collisions
OSTI Identifier:
1467202
Alternate Identifier(s):
OSTI ID: 1375071

Croft, James F. E., Hazra, Jisha, Balakrishnan, N., and Kendrick, Brian Kent. Symmetry and the geometric phase in ultracold hydrogen-exchange reactions. United States: N. p., Web. doi:10.1063/1.4998226.
Croft, James F. E., Hazra, Jisha, Balakrishnan, N., & Kendrick, Brian Kent. Symmetry and the geometric phase in ultracold hydrogen-exchange reactions. United States. doi:10.1063/1.4998226.
Croft, James F. E., Hazra, Jisha, Balakrishnan, N., and Kendrick, Brian Kent. 2017. "Symmetry and the geometric phase in ultracold hydrogen-exchange reactions". United States. doi:10.1063/1.4998226. https://www.osti.gov/servlets/purl/1467202.
@article{osti_1467202,
title = {Symmetry and the geometric phase in ultracold hydrogen-exchange reactions},
author = {Croft, James F. E. and Hazra, Jisha and Balakrishnan, N. and Kendrick, Brian Kent},
abstractNote = {Quantum reactive scattering calculations are reported for the ultracold hydrogen-exchange reaction and its non-reactive atom-exchange isotopic counterparts, proceeding from excited rotational states. It is shown that while the geometric phase (GP) does not necessarily control the reaction to all final states, one can always find final states where it does. For the isotopic counterpart reactions, these states can be used to make a measurement of the GP effect by separately measuring the even and odd symmetry contributions, which experimentally requires nuclear-spin final-state resolution. This follows from symmetry considerations that make the even and odd identical-particle exchange symmetry wavefunctions which include the GP locally equivalent to the opposite symmetry wavefunctions which do not. It is shown how this equivalence can be used to define a constant which quantifies the GP effect and can be obtained solely from experimentally observable rates. Furthermore, this equivalence reflects the important role that discrete symmetries play in ultracold chemistry and highlights the key role that ultracold reactions can play in understanding fundamental aspects of chemical reactivity more generally.},
doi = {10.1063/1.4998226},
journal = {Journal of Chemical Physics},
number = 7,
volume = 147,
place = {United States},
year = {2017},
month = {8}
}