Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts

A. Jaron; L. Bauerle

REVIEW 5 major objections 5 minor 33 references

Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts

T0 review · 5 major / 5 minor · reviewed 2026-08-05 · deepseek-v4-flash

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Pith's one-line read The paper claims that a resonant 400 nm pulse makes N2+ Rabi-flop between two valence orbitals, localizing electrons, changing bond order, and ionizing in multiple bursts.

desk verdict A plausible but unproven extension of CREI to a multielectron molecule: the multiple-burst claim rests on an unvalidated central-box flux and an unverified resonance condition. read the letter →

arxiv 2508.10475 v1 pith:DTDB5KFR submitted 2025-08-14 physics.atom-ph physics.atm-clusphysics.chem-phquant-ph

L. Bauerle , A. Jaron This is my paper · ORCID

classification physics.atom-phphysics.atm-clusphysics.chem-phquant-ph

keywords chargeresonanceenhancedionizationRabifloppingdynamicelectronlocalizationfunctiontime-dependentdensityfunctionaltheoryhighharmonicgenerationburstsmolecularnitrogencation

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper tries to establish that a single intense laser pulse, tuned to a specific electronic transition, can expose and control electron dynamics in a multielectron molecule at its equilibrium bond length. In the nitrogen cation $\mathrm{N}_2^+$, a 400 nm pulse drives Rabi flopping between the $2\sigma_u$ and $3\sigma_g$ orbitals; the electron density responds by localizing on one side of the molecule for periods of a few femtoseconds, the bond momentarily shifts between triple-bond and double-bond character, and the outgoing electronic flux comes in several distinct bursts rather than as a smooth stream. The paper reports these multiple ionization bursts for the first time for a multielectron molecule that is neither stretched nor dissociating, extending a phenomenon previously seen only in $\mathrm{H}_2^+$. If the mechanism is right, these density, localization-function, and flux signatures give time-resolved handles on transient bonding and ionization that do not require x-ray probing.

What carries the argument

The load-bearing mechanism is Rabi flopping between the $2\sigma_u$ and $3\sigma_g$ orbitals of $\mathrm{N}_2^+$: coherent, periodic population exchange between two resonantly coupled electronic states driven by the 400 nm pulse. The paper watches it through synchronized observables: time-dependent Kohn-Sham eigenvalue crossings, projections of the evolving orbitals onto initial orbitals, and the time-dependent electron localization function (ELF), a measure of the likelihood of finding a same-spin electron near a reference electron. The outgoing electronic flux, computed from the rate of density loss beyond the quiver radius, is the observable that exposes the multiple ionization bursts; th

What would settle it

Compute the field-free Kohn-Sham gap between the $2\sigma_u$ and $3\sigma_g$ orbitals of $\mathrm{N}_2^+$ at the same equilibrium bond length used here; if it deviates from 3.10 eV by more than the pulse bandwidth, the 400 nm pulse is off-resonance and the observed orbital switching, ionization bursts, and bond-order oscillations cannot be caused by the claimed resonance. A wavelength scan of the total ionization yield of $\mathrm{N}_2^+$ around 400 nm would settle the same question experimentally.

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Extended reading notes

Core claim

The paper's central claim is that in the ground-state nitrogen cation $\mathrm{N}_2^+$ at its equilibrium bond length, a 400 nm intense pulse tuned to the $2\sigma_u \to 3\sigma_g$ transition drives Rabi flopping: the electron population oscillates between the inner-valence antibonding orbital and the higher bonding orbital. The authors track this flopping through crossings of the time-dependent Kohn-Sham eigenvalues and through projections of the propagated orbitals onto the initial ones. During the periods when $3\sigma_g$ is filled, the electron density localizes on one nitrogen atom, the time-dependent electron localization function shows a widening tube-shaped bonding region instead of

Load-bearing premise

The paper labels the 400 nm pulse as on-resonance with the $2\sigma_u \to 3\sigma_g$ transition in $\mathrm{N}_2^+$ but never reports the computed field-free energy gap or the detuning; if that gap is not close to the 400 nm photon energy, the Rabi flopping, the enhanced ionization, and the burst pattern would be misattributed to resonance.

Editorial extensions

If this is right

Choose the laser wavelength to match a charge-resonance transition and the molecule's ionization is no longer steady: bursts arrive at the Rabi frequency and are stronger during the $3\sigma_g$-filled half-cycle.
The 9th harmonic is emitted mainly while $3\sigma_g$ is filled, so the resonance that gates ionization also gates high-harmonic emission; harmonic timing becomes a readout of the Rabi cycle.
Bond order follows orbital occupation: integrated bonding-region density and ELF shapes indicate the bond oscillates between triple-bond-like ($2\sigma_u$ filled) and double-bond-like ($3\sigma_g$ filled) character on a few-femtosecond timescale.
Increasing the peak intensity increases the Rabi frequency, so localization events, bond-order switches, and flux bursts all become more frequent.
Off-resonance irradiation at the same intensity produces only field-following density oscillations and a roughly steady flux, isolating the resonant Rabi dynamics from generic multiphoton response.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

Check the computed $2\sigma_u \to 3\sigma_g$ gap directly: if it is close to 3.10 eV, the paper's attribution is internally consistent, and a wavelength scan around 400 nm would be a crisp experimental test, with bursts and enhanced ionization disappearing sharply off resonance.
A pump-probe extension: use the resonant 400 nm pulse as a pump and a delayed weak probe to measure flux or harmonic spectra; the delay scan would map the lifetime of the localized $3\sigma_g$-filled state and test whether localization can be captured before it sloshes back.
Because the nuclei are frozen in the simulation, the predicted transient bond-order changes are purely electronic; including vibration may shift the resonance and broaden the bursts, since the gap and transition dipole depend on bond length.
The Rabi frequency appears both in the Mollow sideband spacing and in the burst interval; comparing the two numbers in the same calculation would directly test whether the same flopping drives both observables.

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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

Quick take: this is a plausible but unproven extension of CREI to a multielectron molecule. The new claim—multiple ionization bursts in N2+ at equilibrium geometry, correlated with Rabi flopping—is the kind of result people will care about if it holds. I don't think it is established yet.

What's genuinely good: the paper goes beyond the one-electron pictures used for H2+ and I2, and uses TDELF/TDALIE to tie orbital occupation to bonding changes in a way I haven't seen before. The internal correlations between projections, Kohn-Sham eigenvalue crossings, density differences, and ELF are consistent with each other, and the Mollow sideband analysis gives an independent check on the Rabi frequency at the high intensity. That is real work and worth crediting.

Now the soft spots, in order of seriousness. First, the resonance is asserted, not verified. We are told 400 nm is 'on-resonance' and 600 nm is 'off-resonance', but the field-free computed gap between 2σu and 3σg is never reported. If the LDA gap isn't 3.10 eV, the whole Rabi-flopping interpretation is on shaky ground. Second, and this is the load-bearing one: the multiple-burst claim rests on Eq. 13, which is the time derivative of the density inside a central box out to |x|≤6.9 a.u. That is not an asymptotic ionization signal. At those intensities the classical excursion for an electron born at the atom is comparable to 6.9 a.u. at 400 nm and larger at 600 nm, so recrossing and reversible sloshing contribute, and no convergence check or absorber test is given. The finer-output figure resolves peaks in time but doesn't tell us those peaks are ionization rather than density sloshing. If the flux maxima are just the derivative of bound density being driven by the field, the 'multiple bursts for the first time' headline doesn't survive. The lack of any convergence study or error bar makes it worse. Third, the on/off comparison is confounded: different wavelength means different photon order, different number of cycles, and only one intensity match. A detuned control at 400 nm would be the clean experiment.

One more thing: what looks like an EEG figure block appears in the text around Fig. 22. That has to be a production error, but it should be removed.

Bottom line: the paper is worth a serious referee because the question is right and the diagnostics are thoughtful, but I would send it back for major revision before trusting the central claim. For a reading group, it would generate useful discussion about what 'ionization flux' means in grid simulations. I wouldn't cite it until the resonance is verified and the flux is checked.

Referee Report

5 major / 5 minor

Summary. The paper reports time-dependent density functional theory (TDDFT) simulations, performed with the Octopus code, of the nitrogen molecular cation N2+ interacting with intense linearly polarized 400 nm and 600 nm laser pulses at frozen equilibrium geometry. The central claim is that a 400 nm pulse is resonant with the 2σu→3σg transition, driving Rabi-like population oscillations that manifest as dynamic electron localization, transient changes in bonding character (visualized via density differences, TDELF, and TDALIE), enhanced ionization of the CREI type, and—for the first time, according to the abstract—multiple ionization bursts in a multielectron non-stretched/non-dissociating molecule. The bursts are extracted from the time derivative of the electron population in a central box (Eq. 13). The paper also reports Mollow sidebands in the HHG spectrum and correlates harmonic emission with the instantaneous Kohn-Sham orbital energies.

Significance. If the claims are correct, the paper would be a useful demonstration that charge-resonance-type dynamics and associated ionization bursts, previously studied in one-electron H2+, can occur in a multielectron open-shell molecule at equilibrium geometry, and that time-dependent bonding diagnostics such as TDELF and TDALIE can follow the laser-driven orbital switching. The work uses a nonperturbative, grid-based TDDFT approach, which is appropriate for the intensity regime considered, and it presents several observables that respond coherently in the 400 nm case. The choice of N2+ is well motivated, and the visualizations contain rich information. However, the central quantitative claims are not yet secured: the resonance condition is never verified against the computed field-free excitation energy, the ionization-flux observable is not converged or validated against recrossing/numerical artifacts, and the on/off-resonance comparison is confounded by simultaneous changes of wavelength, photon energy, ponderomotive energy, and number of optical cycles. These issues currently prevent acceptance.

major comments (5)

[Section II; Section III A and III E, Table II] The label 'on-resonance' for 400 nm is never justified. The paper assumes 400 nm (3.10 eV) matches the 2σu→3σg transition in N2+, but no field-free Kohn-Sham eigenvalue gap, no detuning, and no transition dipole value are reported. Since LDA and pseudopotentials can easily shift the relevant gap by several tenths of an eV, the Rabi-flopping interpretation, the eigenvalue crossings, and the CREI-type ionization enhancement all depend on an unverified resonance condition. Please report the computed field-free gap, the actual detuning, and either a wavelength scan near 400 nm or a calculation at the same intensity with a clearly detuned wavelength to support the resonance claim.
[Section III F, Eq. (13), Figs. 19-20, Table III] The headline novelty—multiple ionization bursts—rests on an unvalidated flux observable. Eq. (13) differentiates the electron population in a box truncated at |x|≤6.9 a.u. For the 400 nm, 2×10^14 W/cm^2 case the quiver radius plus the atomic position is ≈6.85 a.u., so the boundary is only marginally outside the classical excursion; for the 600 nm control it is inside the quiver radius (≈7.6 a.u.). The quantity therefore includes reversible sloshing and recrossing of bound/continuum density, not purely outgoing ionization. No convergence test with respect to box size, grid spacing, time step, absorber position, or density-output interval is provided; Fig. 20 uses only a finer output cadence, not a converged derivative. The observed peaks at field extrema are exactly what a sloshing artifact would produce. Please compute an asymptotic flux at a much larger surface, or otherwise separate ou
[Table III and Section III F] The comparison used to claim CREI is quantitatively inconsistent. The text states that switching from off-resonance (600 nm, 5×10^13 W/cm^2) to on-resonance (400 nm, 5×10^13 W/cm^2) increases ionization by 'an order of magnitude,' but Table III lists 8.07×10^-5 versus 1.33×10^-4, a factor of only 1.65. Moreover, the 400 nm and 600 nm cases differ in wavelength, photon energy, ponderomotive energy, and number of optical cycles for the same pulse duration, so the difference cannot be attributed solely to resonance. The CREI claim requires either a matched-intensity detuned control at 400 nm or a scan of wavelength at fixed intensity, and the stated factor must be corrected.
[Section III A and III B, Eq. (1), Table I] The time-dependent Kohn-Sham eigenvalues are used throughout to define 'filled orbital' periods and to time the localization events. In a strong laser field, instantaneous TDKS eigenvalues are not one-electron ionization or transition energies; they can cross owing to laser dressing and gauge choices without implying an actual population swap. The projections in Fig. 1 partly mitigate this, but the paper does not report a state-resolved population analysis that accounts for ionization losses and continuum admixture. As the correlation of every observable (density, ELF, TDALIE, flux, HHG emission) with the 'filling' intervals is load-bearing, please provide a more rigorous population diagnostic, or at least a clear caveat about the interpretation of eigenvalue crossings.
[All results; Section II numerical parameters] There are no convergence checks or error estimates for the reported observables. The grid spacing (0.3 a.u.), box dimensions (80×80×60 a.u.), time step (0.02 a.u.), and absorber width (5 a.u.) are stated once, but no tests show that the density differences, TDELF, TDALIE, ionization fractions, or harmonic spectra are converged with respect to these parameters. Given that the central claims concern small ionization probabilities (10^-5 to 10^-4) and time derivatives of a box population, the absence of any numerical convergence study is a serious gap. Please add convergence tests for at least the flux observable and the total ionization, and provide error bars or ranges for the values in Table III.

minor comments (5)

[Abstract and Introduction] Typos and style issues: 'Rabbi flopping' should be 'Rabi flopping'; 'wavelentgh' in Section II; 'alo' in Section III F; 'futher' and repeated 'the paper presents results...' in the abstract and introduction. The abstract also says 'multiple ionization bursts... for the first time' but the grammar is awkward; please rewrite.
[Section III D, Fig. 17] The 'bonding region' used for integrated density is defined as x∈[-1.2,1.2] with y and z covering the entire simulation box. This integrates over a slab, not a localized bonding region, and the physical meaning of 'bond order' from this integral is unclear. Please define the region more carefully, e.g., as a cylinder around the molecular axis, or justify the slab.
[After Fig. 21 / Fig. 22] The manuscript contains an inserted block of unrelated material (figure captions and plots about 'Continual BCI decoding setup,' 'EEGNetv4,' 'PRE+CFT') immediately before Fig. 22. This appears to be an assembly or submission artifact and must be removed. The actual Fig. 22 caption is also missing.
[Section III E] The 'Morse wavelet transformation' is mentioned but not defined; no parameters or scales are given. This makes the time-frequency analysis in Fig. 18 hard to reproduce. Please provide the wavelet parameters or a reference.
[References] References [6] and [7] are identical; one should be removed. Also, in the sentence 'each harmonic is accompanied by Mollow sidebands [7, 13]', reference [13] is the CREI paper, which seems unrelated; please check the citation.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity; the derived observables are direct simulation diagnostics and self-citations are context-setting only.

full rationale

The paper's central results—resonant Rabi-like switching between 2σu and 3σg, density/ELF/TDALIE changes, HHG sidebands, and ionization flux bursts—are all read out of the same TDDFT propagation and are cross-correlated with each other, but no headline 'prediction' is statistically forced or defined as the input it claims to explain. The flux diagnostic in Eq. (13) is the time derivative of the box population; the reported 'multiple ionization bursts' are local maxima of that derivative. This is a direct observable, not a quantity obtained by fitting parameters to the bursts. Table II compares Ω_R = μE0 with sideband spacings read from the simulated spectrum; this is a non-fitted consistency check, not a fit renamed as prediction. The use of time-dependent Kohn-Sham eigenvalues to label 'filled orbital' periods and then correlating density, ELF, TDALIE, and flux with those periods is internal consistency checking, not circular derivation. Self-citations (duplicated refs. [6]/[7]; ref. [14]) supply theoretical context for Mollow sidebands and dynamic localization, but the paper's own spectra, projections, and density dynamics independently carry the argument; no load-bearing step reduces to an unverified self-citation. The main weaknesses—unreported Kohn-Sham gap for the 'on-resonance' 400 nm label and possible recrossing/sloshing contributions to the Eq. (13) flux—are correctness/validity concerns, not circularity.

Assumptions & free parameters 0 free parameters · 5 assumptions · 0 invented entities

The central claims rest on TDDFT-LDA simulations with frozen nuclei and an asserted resonance; the main additional assumptions are interpretive (orbital energies, ELF/ALIE as bonding measures). No free parameters are fitted to data; all pulse parameters are chosen inputs.

assumptions (5)

domain assumption Time-dependent density functional theory with the local density approximation (LDA) and Troullier-Martins pseudopotentials reliably describes strong-field ionization and multielectron dynamics in N2+
The central simulation uses TDDFT-LDA as the workhorse (Section II); LDA self-interaction error can shift transition energies and ionization rates. The paper offers no benchmark against more accurate methods.
domain assumption The 400 nm pulse is resonant with the 2σu to 3σg transition
Section II labels 400 nm 'on-resonance' without reporting the computed field-free energy gap; this underpins the Rabi/CREI interpretation.
domain assumption Nuclei are frozen during the 12 fs pulse
Section II: 'the nuclei are frozen during interaction with the laser pulse'. This defines the 'non-stretched/non-dissociating' condition and ignores bond softening and vibrational motion.
domain assumption Kohn-Sham orbital energies can be interpreted as ionization potentials for TDALIE
Equation 15 defines TDALIE using |ε_i(t)|; the paper cites Politzer et al. [31,32] for the static DFT case, but the time-dependent validity under strong fields is assumed.
domain assumption The ELF definition with current-density term (Eq. 8) remains a valid localization measure for time-dependent strongly driven systems
The TDELF from Burnus et al. [28] is used; its quantitative interpretation for bond order in a strong laser field is assumed from static ELF literature (refs. 24, 25, 29).

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Cite this review

Pith. "Pith review of Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts." pith.science (2026). https://pith.science/paper/DTDB5KFR

@misc{pith2026250810475,
  author       = {Pith},
  title        = {Pith review of: Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/DTDB5KFR}},
  note         = {Machine review of arXiv:2508.10475}
}

read the original abstract

The paper presents results and discussion of electron dynamics in molecules in which intense ultrafast pulse drives multiphoton ionization, high harmonic generation, and charge resonance due to the Rabbi flopping in the regime of Charge Resonance Enhanced Ionization (CREI) for the ground state molecular nitrogen cation. We show how ionization rates oscillate with oscillations of envelope reflecting modulation of the population of the excited molecular orbital. We observe the increase in ionization due to mechanisms analogous to Charge Resonance Enhanced Ionization (CREI) and also uncover also the time periods of suppressed ionization. Electronic flux calculations illustrate these changes and help reveal multiple ionization bursts which are for the first time reported for a multielectron non-stretched/ non-dissociating molecule. Furthermore, we discuss the effects of ultrafast intense laser pulses on the bonding properties of a nitrogen molecular ion in these conditions through detailed analysis of electron density and electron density differences, time-dependent average local energy, and time-dependent electron localization function. We illustrate the main characteristics of changes of the electron density that leads to laser induced dynamics of bonding and how the standard criteria lead to the transient properties of double, triple, and lone pair bonding characteristics.

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Reference graph

Works this paper leans on

33 extracted references · 31 canonical work pages

[1]

Calegari, G

F. Calegari, G. Sansone, S. Stagira, C. Vozzi, and M. Nisoli, Advances in attosecond science, J. Phys. B: At. Mol. Opt. Phys.49, 10.1088/0953-4075/49/6/062001 (2016)

doi:10.1088/0953-4075/49/6/062001 2016
[2]

L´ epine, G

F. L´ epine, G. Sansone, and M. J. Vrakking, Molecular applications of attosecond laser pulses, Chemical Physics Letters578, 1 (2013)

work page 2013
[3]

Chini, J

M. Chini, J. E. Beetar, and S. Gholam-Mirzaei, Chapter 15 two - attosecond pulses and laser-driven electron dynam- ics (Elsevier, 2022) pp. 125–183

work page 2022
[4]

P. Peng, C. Marceau, and D. M. Villeneuve, Attosecond imaging of molecules using high harmonic spectroscopy, Nature Reviews Physics , 144–155 (2019)

work page 2019
[5]

L. He, S. Sun, P. Lan, Y. He, B. Wang, P. Wang, X. Zhu, L. Li, W. Cao, P. Lu, and C. Lin, Filming movies of attosecond charge migration in single molecules with high harmonic spectroscopy, Nature Communications13, 10.1038/s41467-022-32313-0 (2022)

work page doi:10.1038/s41467-022-32313-0 2022
[7]

Xia and A

Y. Xia and A. Jaron-Becker, Mollow sidebands in high order harmonic spectra of molecules, Opt. Express24, 4689 (2016)

work page 2016
[8]

Jaron-Becker and A

A. Jaron-Becker and A. Becker, Attosecond spectroscopy, inEncyclopedia of Modern Optics, edited by R. Guenther and D. Steel (Oxford: Elsevier, 2018) pp. 233–243

work page 2018
[9]

Cattaneo, J

L. Cattaneo, J. Vos, M. Lucchini, L. Gallmann, C. Cirelli, and U. Keller, Comparison of attosecond streaking and rabbitt, Opt. Express24, 29060 (2016)

work page 2016

Show all 33 references

[10]

E. A. P. III and C. A. Ullrich, Visualizing electronic ex- citations with the particle-hole map: orbital localization and metric space analysis, The European Physical Jour- nal B91, 10.1140/epjb/e2018-90200-0 (2018)

2018 doi
[11]

Li and C

Y. Li and C. A. Ullrich, The particle-hole map: Formal derivation and numerical implementation, The Journal of Chemical Physics145, 164107 (2016)

2016
[12]

T. Zuo, S. Chelkowski, and A. D. Bandrauk, Harmonic generation by the h+ 2 molecular ion in intense laser fields, Phys. Rev. A48, 3837 (1993)

1993
[13]

Zuo and A

T. Zuo and A. D. Bandrauk, Charge-resonance-enhanced ionization of diatomic molecular ions by intense lasers, Phys. Rev. A52, R2511 (1995)

1995
[14]

M. R. Miller, Y. Xia, A. Becker, and A. Jaron- Becker, Laser-driven nonadiabatic electron dynamics in molecules, Optica3, 259 (2016)

2016
[15]

D. L. Smith and G. N. Gibson, Resonantly enhanced inner-orbital ionization in molecular iodine, Phys. Rev. A97, 021401 (2018)

2018
[16]

D. L. Smith, V. Tagliamonti, J. Dragan, and G. N. Gib- son, Single ionization of molecular iodine, Phys. Rev. A 95, 013410 (2017)

2017
[17]

Castro, H

A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. An- drade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Octopus: a tool for the application of time-dependent density functional theory, physica status solidi (b)243, 2465 (2006)

2006
[18]

Troullier and J

N. Troullier and J. L. Martins, Efficient pseudopoten- tials for plane-wave calculations, Phys. Rev. B43, 1993 (1991)

1993
[19]

Crank and P

J. Crank and P. Nicolson, A practical method for numeri- cal evaluation of solutions of partial differential equations of the heat-conduction type., Advances in Computational Mathematics6, 207–226 (1996)

1996
[20]

Levesque, D

J. Levesque, D. Zeidler, J. P. Marangos, P. B. Corkum, and D. M. Villeneuve, High harmonic generation and the role of atomic orbital wave functions, Phys. Rev. Lett. 98, 183903 (2007)

2007
[21]

X. Zhou, R. Lock, N. Wagner, W. Li, H. C. Kapteyn, and M. M. Murnane, Elliptically polarized high-order har- monic emission from molecules in linearly polarized laser fields, Phys. Rev. Lett.102, 073902 (2009)

2009
[22]

Xia,Multielectron effects in strong field processes in molecules, Ph.D

Y. Xia,Multielectron effects in strong field processes in molecules, Ph.D. thesis, University of Colorado Boulder (2016)

2016
[23]

A. D. Becke and K. E. Edgecombe, A simple measure of electron localization in atomic and molecular systems, The Journal of Chemical Physics92, 5397 (1990)

1990
[24]

Koumpouras and J

K. Koumpouras and J. A. Larsson, Distinguishing be- tween chemical bonding and physical binding using elec- tron localization function (elf), Journal of physics. Con- densed matter Journal of physics. Condensed matter,32, 315502–315502 (2020)

2020
[25]

Y. Grin, A. Savin, and B. Silvi,The Chemical Bond (John Wiley and Sons, Ltd, 2014) Chap. 10, pp. 345– 382

2014
[26]

Guerra, L

C. Guerra, L. Ayarde-Henr ´ ıquez, M. Duque-Nore˜ na, and E. Chamorro, Photochemically induced 1,3-butadiene ring-closure from the topological analysis of the elec- tron localization function viewpoint, ChemPhysChem 23, https://doi.org/10.1002/cphc.202200217 (2022)

2022 doi
[27]

Parise, A

A. Parise, A. Alvarez-Ibarra, X. Wu, X. Zhao, J. Pilm´ e, and A. de la Lande, Quantum chemical topology of the electron localization function in the field of attosecond electron dynamics, The Journal of Physical Chemistry Letters9, 844 (2018), pMID: 29384381

2018
[28]

Burnus, M

T. Burnus, M. A. L. Marques, and E. K. U. Gross, Time- dependent electron localization function, Phys. Rev. A 71, 010501 (2005)

2005
[29]

Melin and P

J. Melin and P. Fuentealba, Application of the electron localization function to radical systems, International Journal of Quantum Chemistry92, 381 (2003)

2003
[30]

Takemoto and A

N. Takemoto and A. Becker, Multiple ionization bursts in laser-driven hydrogen molecular ion, Phys. Rev. Lett. 105, 203004 (2010)

2010
[31]

Politzer, J

P. Politzer, J. S. Murray, M. E. Grice, T. Brinck, and S. Ranganathan, Radial behavior of the average local ionization energies of atoms, The Journal of Chemical Physics95, 6699 (1991)

1991
[32]

Politzer, F

P. Politzer, F. Abu-Awwad, and J. S. Murray, Compari- son of density functional and hartree–fock average local ionization energies on molecular surfaces, International Journal of Quantum Chemistry69, 607 (1998)

1998
[33]

J. S. Murray, J. M. Seminario, P. Politzer, and P. Sjoberg, Average local ionization energies computed on the sur- faces of some strained molecules, International Journal of Quantum Chemistry38, 645 (1990)

1990
[34]

F. A. Bulat, J. S. Murray, and P. Politzer, Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ioniza- tion energy, Computational and Theoretical Chemistry 1199, 113192 (2021)

2021

Pith tools

Reviewed August 5, 2026 · model on record in the stance chip above.

[1] [1]

Calegari, G

F. Calegari, G. Sansone, S. Stagira, C. Vozzi, and M. Nisoli, Advances in attosecond science, J. Phys. B: At. Mol. Opt. Phys.49, 10.1088/0953-4075/49/6/062001 (2016)

doi:10.1088/0953-4075/49/6/062001 2016

[2] [2]

L´ epine, G

F. L´ epine, G. Sansone, and M. J. Vrakking, Molecular applications of attosecond laser pulses, Chemical Physics Letters578, 1 (2013)

work page 2013

[3] [3]

Chini, J

M. Chini, J. E. Beetar, and S. Gholam-Mirzaei, Chapter 15 two - attosecond pulses and laser-driven electron dynam- ics (Elsevier, 2022) pp. 125–183

work page 2022

[4] [4]

P. Peng, C. Marceau, and D. M. Villeneuve, Attosecond imaging of molecules using high harmonic spectroscopy, Nature Reviews Physics , 144–155 (2019)

work page 2019

[5] [5]

L. He, S. Sun, P. Lan, Y. He, B. Wang, P. Wang, X. Zhu, L. Li, W. Cao, P. Lu, and C. Lin, Filming movies of attosecond charge migration in single molecules with high harmonic spectroscopy, Nature Communications13, 10.1038/s41467-022-32313-0 (2022)

work page doi:10.1038/s41467-022-32313-0 2022

[6] [7]

Xia and A

Y. Xia and A. Jaron-Becker, Mollow sidebands in high order harmonic spectra of molecules, Opt. Express24, 4689 (2016)

work page 2016

[7] [8]

Jaron-Becker and A

A. Jaron-Becker and A. Becker, Attosecond spectroscopy, inEncyclopedia of Modern Optics, edited by R. Guenther and D. Steel (Oxford: Elsevier, 2018) pp. 233–243

work page 2018

[8] [9]

Cattaneo, J

L. Cattaneo, J. Vos, M. Lucchini, L. Gallmann, C. Cirelli, and U. Keller, Comparison of attosecond streaking and rabbitt, Opt. Express24, 29060 (2016)

work page 2016