Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8,j=0) → H + H2(v',j')

Kendrick, Brian K.

doi:10.1016/j.chemphys.2018.07.001

Title: Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H₂( $v = 4 - 8, j = 0$ ) $\to$ H + H₂( $v^{'}, j^{'}$ )

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Abstract

A non-adiabatic quantum dynamics methodology based on a time-independent coupled-channel approach is applied to the fully symmetric H + H₂( $v = 4 - 8, j = 0$ ) $\to$ 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 $1 μ K$ 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:

Kendrick, Brian K. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Wed Jul 04 00:00:00 EDT 2018

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

OSTI Identifier:: 1459826

Report Number(s):: LA-UR-18-23192
Journal ID: ISSN 0301-0104

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics

Additional Journal Information:: Journal Volume: 515; Journal ID: ISSN 0301-0104

Publisher:: Elsevier

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

Citation Formats


                    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., 2018. 
Web.  doi:10.1016/j.chemphys.2018.07.001.

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                    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.  https://doi.org/10.1016/j.chemphys.2018.07.001

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                    Kendrick, Brian K. Wed .  
"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.  https://doi.org/10.1016/j.chemphys.2018.07.001.  https://www.osti.gov/servlets/purl/1459826.

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@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       = 515,

  place        = {United States},

  year         = {Wed Jul 04 00:00:00 EDT 2018},

  month        = {Wed Jul 04 00:00:00 EDT 2018}

}

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Journal Article:

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Publisher's Version of Record

https://doi.org/10.1016/j.chemphys.2018.07.001

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Title: Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2( v = 4 - 8 , j = 0 ) → H + H2( v ' , j ' )

Abstract

Citation Formats

Title: Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H₂( $v = 4 - 8, j = 0$ ) $\to$ H + H₂( $v^{'}, j^{'}$ )