Ultrafast charge migration in the laser induced dynamics of LiH validated by a computation-free isotope effect
[Display omitted] •A non-stationary coherent superposition of the ground and first excited states of LiH and its isotopomers is pumped.•The two states are of opposite polarity and are separated by a small energy gap.•A mass-independent early charge migration is exhibited by all three isotopomers, Li...
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Published in | Chemical physics letters Vol. 813; p. 140318 |
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Main Authors | , , |
Format | Journal Article Web Resource |
Language | English |
Published |
Elsevier B.V
16.02.2023
Elsevier BV |
Subjects | |
Online Access | Get full text |
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Summary: | [Display omitted]
•A non-stationary coherent superposition of the ground and first excited states of LiH and its isotopomers is pumped.•The two states are of opposite polarity and are separated by a small energy gap.•A mass-independent early charge migration is exhibited by all three isotopomers, LiH, LiD, LiT.•The closely similar coherent dynamics of all three isotopomers persists for approximately 2 fs.
Charge migration in LiH molecule and its isotopomers LiD and LiT is examined by quantum dynamics including the non-adiabatic effects of nuclear motions. Upon excitation by an ultrafast UV pulse, mass-independent charge migration occurs between the ground and first excited Σ states. The opposite polarity of these states and a relatively small energy gap between them allow the charge to oscillate at early time of the dynamics during 2 fs after the pulse is over. When the nuclei move, a mass-dependent revival of coherence is computed with a period of 80, 107, 123 fs for LiH, LiD, and LiT, respectively. |
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Bibliography: | scopus-id:2-s2.0-85146651116 |
ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/j.cplett.2023.140318 |