TY - JOUR
T1 - Ultrafast charge migration in the laser induced dynamics of LiH validated by a computation-free isotope effect
AU - Gelfand, Natalia
AU - Remacle, Françoise
AU - Levine, Raphael D.
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/2/16
Y1 - 2023/2/16
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85146651116&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2023.140318
DO - 10.1016/j.cplett.2023.140318
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AN - SCOPUS:85146651116
SN - 0009-2614
VL - 813
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 140318
ER -