On the use of stereodynamical effects to control cold chemical reactions: The H + D2 ↔ D + HD case study

da Silva, H.; Kendrick, B. K.; Balakrishnan, N.

doi:10.1063/5.0078168

Title: On the use of stereodynamical effects to control cold chemical reactions: The H + D₂ ↔ D + HD case study

Journal Article · 26 January 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0078168 · OSTI ID:1865035

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Univ. of Nevada, Las Vegas, NV (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Here, quantum calculations are reported for the stereodynamic control of the H + D₂ ↔ D + HD chemical reaction in the energy range of 1–50 K. Stereodynamic control is achieved by a formalism similar to that reported by Perreault et al. [Nat. Chem. 10, 561 (2018)] in recent experimental works in which the alignment of the molecular bond axis relative to the incident relative velocity is controlled by selective preparations of the molecule in a specific or superposition of magnetic projection quantum numbers of the initial molecular rotational level. The approach presented here generalizes the experimental scheme of Perreault et al. and offers additional degree of control through various experimental preparations of the molecular alignment angle. Illustrative results presented for the H + D₂ and D + HD reactions show significant control with the possibility of turning the reaction completely on or off with the appropriate stereodynamic preparation of the molecular state. Various scenarios for maximizing and minimizing the reaction outcomes are identified with the selective preparation of molecular rotational states.

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

Sponsoring Organization:: Army Research Office (ARO); National Science Foundation (NSF); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1865035

Report Number(s):: LA-UR-21-31210

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
atomic and molecular collisions
chemical reactions
exchange reactions
geometric phases
quantum molecular calculations
scattering matrix
scattering theory

Title: On the use of stereodynamical effects to control cold chemical reactions: The H + D2 ↔ D + HD case study

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Title: On the use of stereodynamical effects to control cold chemical reactions: The H + D₂ ↔ D + HD case study