Influence of coherent vibrational excitation on the high-order harmonic generation of diatomic molecules

Monfared, Mohammad; Irani, E.; Lemell, C.; Burgdorfer, J.

doi:10.1103/physreva.106.053108

Cited by 4 publications

(3 citation statements)

References 69 publications

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“…This confirms our interpretation that the nuclear dynamics is affected by parts of the wave packet that come back to the nuclei after ionization. Our results are consistent with ref where the nuclear dynamics was shown to impact the HHG spectra of diatomic molecules, but in a complementary way, we show that the HHG-like trajectories have an impact on the nuclear dynamics.…”

Section: Resultssupporting

confidence: 92%

Vibronic Correlations in Molecular Strong-Field Dynamics

Labeye,

Lévêque,

Risoud

et al. 2024

J. Phys. Chem. A

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We investigate the ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules and analyzed in the perspective of the renowned Lochfrass and bond-softening models. We give a new interpretation of the observed nuclear wave packet dynamics with a focus on the phase of the bond oscillations. Our simulations also reveal intricate features in the field-induced nuclear motion that are not accounted for by existing models. Our analyses assign these features to strong dynamical correlations between the active electron and the nuclei, which significantly depend on the carrier envelope phase of the pulse, even for relatively "long" pulses, which should make them experimentally observable.

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Section: Resultssupporting

confidence: 92%

Vibronic Correlations in Molecular Strong-Field Dynamics

Labeye,

Lévêque,

Risoud

et al. 2024

J. Phys. Chem. A

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“…The discovery of this phenomenon, known as high-harmonic generation (HHG), has ushered in the era of attophysics. , It has enabled the routine production of ultrashort coherent electromagnetic pulses, making it possible to explore electron dynamics on previously unattainable time scales. Attosecond impulses have a wide range of applications, including, among others, molecular imaging, − monitoring chemical and photochemical reactions in real time, , determining molecular structures, , studying photoionization, , and investigating quantum coherence and electronic correlation effects. − …”

Section: Introductionmentioning

confidence: 99%

“…Attosecond impulses have a wide range of applications, including, among others, molecular imaging, 3 − 5 monitoring chemical and photochemical reactions in real time, 6 , 7 determining molecular structures, 8 , 9 studying photoionization, 10 , 11 and investigating quantum coherence and electronic correlation effects. 12 − 15 …”

Section: Introductionmentioning

confidence: 99%

Modeling of High-Harmonic Generation in the C₆₀ Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods

Woźniak,

Moszyński

2024

J. Phys. Chem. A

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We report calculations of the high-harmonic generation spectra of the C60 fullerene molecule carried out by employing a diverse set of real-time time-dependent quantum chemical methods. All methodologies involve expanding the propagated electronic wave function in bases consisting of the ground and singly excited time-independent eigenstates obtained through the solution of the corresponding linear-response equations. We identify the correlation and exchange effect in the spectra by comparing the results from methods relying on the Hartree–Fock reference determinant with those obtained using approaches based on the density functional theory with different exchange–correlation functionals. The effect of the full random-phase approximation treatment of the excited electronic states is also analyzed and compared with the configuration interaction singles and the Tamm–Dancoff approximation. We also showcase the fact that the real-time extension of the semiempirical method INDO/S can be effectively applied for an approximate description of laser-driven dynamics in large systems.

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Ab initio calculations of the high-order harmonic enhancement in small noble-gas clusters

Woźniak,

Moszyński

2024

Phys. Rev. A

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Influence of coherent vibrational excitation on the high-order harmonic generation of diatomic molecules

Cited by 4 publications

References 69 publications

Vibronic Correlations in Molecular Strong-Field Dynamics

Vibronic Correlations in Molecular Strong-Field Dynamics

Modeling of High-Harmonic Generation in the C₆₀ Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods

Ab initio calculations of the high-order harmonic enhancement in small noble-gas clusters

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Influence of coherent vibrational excitation on the high-order harmonic generation of diatomic molecules

Cited by 4 publications

References 69 publications

Vibronic Correlations in Molecular Strong-Field Dynamics

Vibronic Correlations in Molecular Strong-Field Dynamics

Modeling of High-Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods

Ab initio calculations of the high-order harmonic enhancement in small noble-gas clusters

Contact Info

Product

Resources

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Modeling of High-Harmonic Generation in the C₆₀ Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods