Coherent excitation of the CH stretching vibrations in
C₂H₄+: the role of the derivative coupling studied by
the Quantum Ehrenfest method
C₂H₄+: the role of the derivative coupling studied by
the Quantum Ehrenfest method
Author(s)
Tran, Thierry
Worth, Graham A
Robb, Michael A
Type
Journal Article
Abstract
We report nonadiabatic dynamics computations on C2H4+ initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon–carbon double bond stretch and carbon-hydrogen stretches, we see that the three non-totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non-totally symmetric motions. The computations were also performed on the specific combination of the A and C states. In each case normal mode 9 (cis-asymmetric H2CCH2 stretch), out of the set of non-totally-symmetric normal modes, dominates. Thus, we can steer the nuclear motion along specific non-totally symmetric normal modes using a defined coherent superposition.
Date Issued
2025-01-15
Date Acceptance
2024-12-17
Citation
Journal of Computational Chemistry, 2025, 46 (2)
ISSN
0192-8651
Publisher
Wiley
Journal / Book Title
Journal of Computational Chemistry
Volume
46
Issue
2
Copyright Statement
© 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Identifier
https://www.ncbi.nlm.nih.gov/pubmed/39797603
Subjects
attochemistry
nonadiabatic dynamics
quantum dynamics
Publication Status
Published
Coverage Spatial
United States
Article Number
e70028
Date Publish Online
2025-01-11