Molecular influence on nuclear-quadrupole-coupling effects in laser induced alignment

We computationally studied the effect of nuclear-quadrupole interactions on the field-free impulsive alignment of different asymmetric-top molecules. Our analysis is focused on the influence of the hyperfine- and rotational-energy-level structures. These depend on the number of nuclear spins, the ro...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-09, Vol.161 (12)
Main Authors: Thesing, Linda V., Yachmenev, Andrey, González-Férez, Rosario, Küpper, Jochen
Format: Article
Language:English
Subjects:
Alignment
Coupling (molecular)
Nuclear spin
Quadrupole interaction
Quadrupoles
Rotational states
Spin dynamics
Tensors
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Summary:We computationally studied the effect of nuclear-quadrupole interactions on the field-free impulsive alignment of different asymmetric-top molecules. Our analysis is focused on the influence of the hyperfine- and rotational-energy-level structures. These depend on the number of nuclear spins, the rotational constants, and the symmetry of the tensors involved in the nuclear spin and external field interactions. Comparing the prototypical large-nuclear-spin molecules iodobenzene, 1,2-diiodobenzene, 1,3-diiodobenzene, and 2,5-diiodobenzonitrile, we demonstrate that the magnitude of the hyperfine splittings compared to the rotational-energy splittings plays a crucial role in the spin-rotational dynamics after the laser pulse. Moreover, we point out that the impact of the quadrupole coupling on the rotational dynamics decreases when highly excited rotational states dominate the dynamics.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0231814