Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction

Schlegel, H. Bernhard; Hoerner, Paul; Li, Wen

doi:10.3389/fchem.2022.866137

Cited by 6 publications

(10 citation statements)

References 59 publications

(110 reference statements)

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“…The off-diagonal terms for the electronic contribution can be obtained from simulations with X ± A and X ± i A coherent superpositions, as described in eq of the Methods Section. The corresponding components were calculated previously for a static field of 2.83 V/Å = 0.055 au (1.97 × 10 14 W cm –2 ) oriented perpendicular to the molecular axis . When the nuclei are fixed, the ionization rate oscillates continuously without decay (green line in Figure ).…”

Section: Resultsmentioning

confidence: 79%

“…The corresponding components were calculated previously for a static field of 2.83 V/Å = 0.055 au (1.97 × 10 14 W cm −2 ) oriented perpendicular to the molecular axis. 60 When the nuclei are fixed, the ionization rate oscillates continuously without decay (green line in Figure 7). When the nuclei are allowed to move, the absolute value of the overlap of the vibrational wavepackets for the X and A states quickly goes to zero (Figure 6).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The TDCI calculation of the electronic component of the strong field ionization of HCCI has been described previously 60 and is summarized briefly here. The π and π* orbitals of HCCI are the in-phase and out-of-phase combinations of the C�C π orbitals and the iodine π-type lone pairs (Figure 2a).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…37,38,53−60 Recently, we have used TDCI to study the coherent superposition of the X and A states of HCCI + . 60 The focus of the study was on strong field ionization to probe the electron dynamics and charge migration in HCCI + . To avoid the effects of decoherence caused by nuclear motion during the pulse, the probe pulses were limited to two cycles.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In earlier works, we employed TDCI with a CAP to study the angular dependence of strong field ionization. ,,− Recently, we have used TDCI to study the coherent superposition of the X and A states of HCCI + . The focus of the study was on strong field ionization to probe the electron dynamics and charge migration in HCCI + .…”

Section: Introductionmentioning

confidence: 99%

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Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Schlegel

2023

J. Phys. Chem. A

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Strong field ionization of neutral iodoacetylene (HCCI) can produce a coherent superposition of the X and A cations and results in charge migration between the CC π orbital and the iodine π-type lone pair. This charge migration causes oscillations in the rate of strong field ionization of the cation to the dication that can be monitored using intense few-cycle probe pulses. The dynamics and strong field ionization of the coherent superposition the X and A states of HCCI + have been modeled by time-dependent configuration interaction (TDCI) simulations. When the nuclei are allowed to move, the electronic wavefunctions need to be multiplied by vibrational wavefunctions. Nuclear motion has been modeled by vibrational packets moving on quadratic approximations to the potential energy surfaces for the X and A states of the cation. The overlap of the vibrational wavepackets decays in about 10−15 fs. Consequently, the oscillations in the strong field ionization decay on the same time scale. A revival of the vibrational overlap and in the oscillations of the strong field ionization is seen at 60−110 fs. TDCI simulations show that the decay and revival of the charge migration can be monitored by strong field ionization with intense 2-and 4-cycle linearly polarized 800 nm pulses. The revival is also seen with 7-cycle pulses.

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Section: Resultsmentioning

confidence: 79%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Schlegel

2023

J. Phys. Chem. A

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Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures

Langkabel,

Krause,

Bande

2023

WIREs Comput Mol Sci

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Ultrafast electron dynamics have made rapid progress in the last few years. With Jellyfish, we now introduce a program suite that enables to perform the entire workflow of an electron‐dynamics simulation. The modular program architecture offers a flexible combination of different propagators, Hamiltonians, basis sets, and more. Jellyfish can be operated by a graphical user interface, which makes it easy to get started for nonspecialist users and gives experienced users a clear overview of the entire functionality. The temporal evolution of a wave function can currently be executed in the time‐dependent configuration interaction method (TDCI) formalism, however, a plugin system facilitates the expansion to other methods and tools without requiring in‐depth knowledge of the program. Currently developed plugins allow to include results from conventional electronic structure calculations as well as the usage and extension of quantum‐compute algorithms for electron dynamics. We present the capabilities of Jellyfish on three examples to showcase the simulation and analysis of light‐driven correlated electron dynamics. The implemented visualization of various densities enables an efficient and detailed analysis for the long‐standing quest of the electron–hole pair formation.This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods

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Structures, energies and vibrational frequencies of the X and A states of haloacetylene cations, HCCX+ (X = F, Cl, Br, I)

Durden,

Caricato,

Schlegel

2024

International Journal of Mass Spectrometry

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Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction

Cited by 6 publications

References 59 publications

Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures

Structures, energies and vibrational frequencies of the X and A states of haloacetylene cations, HCCX+ (X = F, Cl, Br, I)

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