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Title: Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H 2( v = 4 - 8 , j = 0 ) H + H 2( v ' , j ' )

A non-adiabatic quantum dynamics methodology based on a time-independent coupled-channel approach is applied to the fully symmetric H + H 2( v = 4 - 8 , j = 0 ) H + H 2( v ' , j ' ) reaction for the first time. A two-state diabatic representation is used which includes the effects of the geometric phase (GP) and other non-adiabatic couplings. Ultracold rate coefficients are reported as a function of collision energy between 1 μ K and 100 K . A second set of adiabatic calculations are also performed both with and without the GP. The results for v > 4 are reported here for the first time and a new experimentally detectable signature of the GP is discovered associated with the dramatic appearance of an l = 1 shape resonance near 1 K in the total rate coefficient for v = 6 which is absent for v = 4 and 5.
Authors:
 [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-18-23192
Journal ID: ISSN 0301-0104
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Chemical Physics
Additional Journal Information:
Journal Name: Chemical Physics; Journal ID: ISSN 0301-0104
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; non-adiabatic dynamics; geometric phase; reactive scattering; ultracold chemistry; quantum dynamics; cold molecules
OSTI Identifier:
1459826

Kendrick, Brian K. Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v',j'). United States: N. p., Web. doi:10.1016/j.chemphys.2018.07.001.
Kendrick, Brian K. Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v',j'). United States. doi:10.1016/j.chemphys.2018.07.001.
Kendrick, Brian K. 2018. "Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v',j')". United States. doi:10.1016/j.chemphys.2018.07.001. https://www.osti.gov/servlets/purl/1459826.
@article{osti_1459826,
title = {Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v',j')},
author = {Kendrick, Brian K.},
abstractNote = {A non-adiabatic quantum dynamics methodology based on a time-independent coupled-channel approach is applied to the fully symmetric H + H2(v=4-8,j=0) → H + H2(v',j') reaction for the first time. A two-state diabatic representation is used which includes the effects of the geometric phase (GP) and other non-adiabatic couplings. Ultracold rate coefficients are reported as a function of collision energy between 1μK and 100K. A second set of adiabatic calculations are also performed both with and without the GP. The results for v>4 are reported here for the first time and a new experimentally detectable signature of the GP is discovered associated with the dramatic appearance of an l=1 shape resonance near 1K in the total rate coefficient for v=6 which is absent for v=4 and 5.},
doi = {10.1016/j.chemphys.2018.07.001},
journal = {Chemical Physics},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}