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电荷转移在改变D2O光解离后形成的OD+瞬态解离动力学中的效率。

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

作者信息

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

机构信息

Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

Chemical Engineering, University of California, Davis, California 95616, USA.

出版信息

J Chem Phys. 2023 Sep 7;159(9). doi: 10.1063/5.0159300.

Abstract

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.

摘要

我们展示了对氘代水分子在61电子伏特直接光双电离后的弛豫动力学的研究。我们关注非常罕见的D⁺ + O⁺ + D反应通道,其中发现连续碎片化机制主导了动力学。在理论的辅助下,追踪了瞬态OD⁺(a¹Δ, b¹Σ⁺)的态选择性形成和分解,并确定了最可能的解离路径——OD⁺: a¹Δ或b¹Σ⁺ → A ³Π → X ³Σ⁻ → B ³Σ⁻⁻,涉及自旋轨道和非绝热电荷转移跃迁的组合。通过同时测量的D⁺ + O⁺ + D和竞争的D⁺ + D⁺ + O连续碎片化通道的比例,直接评估了中间碎片离子中这种复杂跃迁序列的多步跃迁概率,该概率是瞬态OD⁺高于其最低解离极限的能量的函数。我们的耦合通道含时动力学计算再现了这些多态相对跃迁速率朝向三体碎片化通道的一般趋势。

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