Geometric phase effects in the ultracold D + HD $ \rightarrow $ D + HD and D + HD $\leftrightarrow $ H + D 2 reactions

Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.

doi:10.1088/1367-2630/aa4fd2

Title: Geometric phase effects in the ultracold D + HD $$ \rightarrow $$ D + HD and D + HD $$\leftrightarrow $$ H + D ₂ reactions

Journal Article · Thu Dec 01 00:00:00 EST 2016 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/aa4fd2· OSTI ID:1336493

Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.

The results of accurate quantum reactive scattering calculations for the D + HD(v = 4, j = 0) $$\to $$ D + HD($$v^{\prime} $$, $$j^{\prime} $$), D + HD(v = 4, j = 0) $$\to $$ H + D2($$v^{\prime} $$, $$j^{\prime} $$) and H + D2(v = 4, j = 0) $$\to $$ D + HD($$v^{\prime} $$, $$j^{\prime} $$) reactions are presented for collision energies between $$1\,\mu {\rm{K}}$$ and $$100\,{\rm{K}}$$. The ab initio BKMP2 PES for the ground electronic state of H3 is used and all values of total angular momentum between $J=0-4$ are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1–$$10\,{\rm{K}}$$ energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Furthermore, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 20140309ER; AC52-06NA25396

OSTI ID:: 1336493

Alternate ID(s):: OSTI ID: 1336494; OSTI ID: 1345159

Report Number(s):: LA-UR-16-25136

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 18 Journal Issue: 12; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 12 works

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Title: Geometric phase effects in the ultracold D + HD $$ \rightarrow $$ D + HD and D + HD $$\leftrightarrow $$ H + D 2 reactions

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Title: Geometric phase effects in the ultracold D + HD $$ \rightarrow $$ D + HD and D + HD $$\leftrightarrow $$ H + D ₂ reactions