Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O-Reference-Cited by-同舟云学术

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

Published:2023-09-05 Issue:9 Volume:159 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Iskandar W.¹^ORCID,Rescigno T. N.¹^ORCID,Orel A. E.²^ORCID,Severt T.³^ORCID,Larsen K. A.¹⁴^ORCID,Streeter Z. L.¹⁵,Jochim B.³^ORCID,Griffin B.¹⁶,Call D.⁶^ORCID,Davis V.⁶^ORCID,McCurdy C. W.¹⁵^ORCID,Lucchese R. R.¹^ORCID,Williams J. B.⁶,Ben-Itzhak I.³^ORCID,Slaughter D. S.¹^ORCID,Weber Th.¹^ORCID

Affiliation:

1. Chemical Sciences Division, Lawrence Berkeley National Laboratory 1 , Berkeley, California 94720, USA

2. Chemical Engineering, University of California 2 , Davis, California 95616, USA

3. J.R. Macdonald Laboratory, Department of Physics, Kansas State University 3 , Manhattan, Kansas 66506, USA

4. Graduate Group in Applied Science and Technology, University of California 4 , Berkeley, California 94720, USA

5. Department of Chemistry, University of California 5 , Davis, California 95616, USA

6. Department of Physics, University of Nevada 6 , Reno, Nevada 89557, USA

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.

Funder

U.S. Department of Energy

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0159300/18108282/094301_1_5.0159300.pdf

Reference49 articles.

1. Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation;Int. Rev. Phys. Chem.,2003

2. Spin-orbit coupling and intersystem crossing in molecules;Wiley Interdiscip. Rev.: Comput. Mol. Sci.,2012

3. Spectrum and decay of the doubly charged water ion;J. Chem. Phys.,1986

4. One- and two-step double photoionisation processes in valence shells of H2O;J. Phys. B: At., Mol. Opt. Phys.,1988

5. Resonant photofragmentation of water at the oxygen K edge by high-resolution ion-yield spectroscopy;Phys. Rev. A,1999

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule;The Journal of Chemical Physics;2024-07-26