Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O

Iskandar, W.; Rescigno, T. N.; Orel, A. E.; Severt, T.; Larsen, K. A.; Streeter, Z. L.; Jochim, B.; Griffin, B.; Call, D.; Davis, V.; McCurdy, C. W.; Lucchese, R. R.; Williams, J. B.; Ben-Itzhak, I.; Slaughter, D. S.; Weber, Th.

doi:10.1063/5.0159300

Title: Efficiency of charge transfer in changing the dissociation dynamics of OD⁺ transients formed after the photo-fragmentation of D₂O

Journal Article · Tue Sep 05 00:00:00 EDT 2023 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0159300· OSTI ID:1999575

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Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Univ. of California, Davis, CA (United States)
Kansas State Univ., Manhattan, KS (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Davis, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of Nevada, Reno, NV (United States)
Univ. of Nevada, Reno, NV (United States)

Here, we present an investigation of the relaxation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV. We focus on the very rare D⁺ + O⁺ + D reaction channel in which the sequential fragmentation mechanisms were found to dominate the dynamics. Aided by theory, the state-selective formation and breakup of the transient OD⁺(a¹Δ, b¹Σ⁺) is traced, and the most likely dissociation path—OD⁺: a¹Δ or b¹Σ⁺ → A ³Π → X ³Σ^– → B ³Σ^–—involving a combination of spin–orbit and non-adiabatic charge transfer transitions is determined. The multi-step transition probability of this complex transition sequence in the intermediate fragment ion is directly evaluated as a function of the energy of the transient OD⁺ above its lowest dissociation limit from the measured ratio of the D⁺ + O⁺ + D and competing D⁺ + D⁺ + O sequential fragmentation channels, which are measured simultaneously. Our coupled-channel time-dependent dynamics calculations reproduce the general trends of these multi-state relative transition rates toward the three-body fragmentation channels.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; FG02-86ER13491

OSTI ID:: 1999575

Journal Information:: Journal of Chemical Physics, Vol. 159, Issue 9; 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
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Title: Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O

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References (37)

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Title: Efficiency of charge transfer in changing the dissociation dynamics of OD⁺ transients formed after the photo-fragmentation of D₂O