Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters

Galitskiy, S. A.; Artemyev, A. N.; Jänkälä, K.; Lagutin, B. M.; Demekhin, Ph. V.

doi:10.1063/1.4905722

Cited by 44 publications

(48 citation statements)

References 45 publications

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“…In order to obtain photoelectron momentum distributions, here the final wave packets were projected on Coulomb waves [33][34][35][36][37]. This yields more accurate electron spectra than plane waves used in Paper II [23].…”

Section: Resultsmentioning

confidence: 99%

Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. III. Photoionization of fenchone in different regimes

Müller

Kutscher

Artemyev

et al. 2020

The Journal of Chemical Physics

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Photoelectron circular dichroism (PECD) in different regimes of multiphoton ionization of fenchone is studied theoretically using the time-dependent single center method. In particular, we investigate the chiral response to the one-color multiphoton or strong-field ionization by circularly polarized 400 and 814 nm optical laser pulses or 1850 nm infrared pulse. In addition, the broadband ionization by short coherent circularly polarized 413-1240 nm spanning pulse is considered.Finally, the two-color ionization by the phase-locked 400 and 800 nm pulses, which are linearly polarized in mutually-orthogonal directions, is investigated. The present computational results on the one-color multiphoton ionization of fenchone are in agreement with the available experimental data. For the ionization of fenchone by broadband and bichromatic pulses, the present theoretical study predicts substantial multiphoton PECDs.

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Section: Resultsmentioning

confidence: 99%

Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. III. Photoionization of fenchone in different regimes

Müller

Kutscher

Artemyev

et al. 2020

The Journal of Chemical Physics

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“…The SC expansions of the continuum partial waves were restricted by partial harmonics with ε , |m ε | < 35. Finally, multipole expansions of the exchange Coulomb interaction of the photoelectron with the core electrons [50] were restricted by harmonics with k, |q| < 15.…”

Section: Experiments and Theorymentioning

confidence: 99%

“…The photoionization transition amplitudes were calculated in the present work by the Single Center (SC) method and code [49,50], which provides an accurate description of the partial photoelectron continuum waves in molecules. It was already successfully applied to study angle-resolved spectra of diatomic molecules [47,[51][52][53], weakly-bound dimers [54], polyatomic molecules [48,55,56], small metallic clusters [50], and even chiral molecules [31,57]. Briefly, a molecular orbital is represented in the SC method with respect to a single center of the molecule via an expansion in terms of spherical harmonics.…”

Section: Experiments and Theorymentioning

confidence: 99%

“…Thereby, the main physical mechanism for handing a chiral asymmetry of the molecular ion potential over to the outgoing photoelectron wave by multiple scattering effects is accurately described by the method. The numerical scheme implies non-iterative accounting for the non-local exchange Coulomb interaction of a photoelectron with a molecular core, which makes the computational procedure robust [49,50].…”

Section: Experiments and Theorymentioning

confidence: 99%

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Emitter-site-selective photoelectron circular dichroism of trifluoromethyloxirane

et al. 2017

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The angle-resolved inner-shell photoionization of R-trifluoromethyloxirane, C3H3F3O, is studied experimentally and theoretically. Thereby, we investigate the photoelectron circular dichroism (PECD) for nearly-symmetric O 1s and F 1s electronic orbitals, which are localized on different molecular sites. The respective dichroic β1 and angular distribution β2 parameters are measured at the photoelectron kinetic energies from 1 to 16 eV by using variably polarized synchrotron radiation and velocity map imaging spectroscopy. The present experimental results are in good agreement with the outcome of ab initio electronic structure calculations. We report a sizable chiral asymmetry β1 of up to about 9% for the K-shell photoionization of oxygen atom. For the individual fluorine atoms, the present calculations predict asymmetries of similar size. However, being averaged over all fluorine atoms, it drops down to about 2%, as also observed in the present experiment. Our study demonstrates a strong emitter-and site-sensitivity of PECD in the one-photon inner-shell ionization of this chiral molecule.

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“…In this case, the problem of minimizing the energy functional is reduced to finding the coefficients for the expansion of MO in basic atomic orbitals. A fairly complete overview on the use of the MO LCAO presented in [13], shows that the main drawback of the method the energy characteristics of the systems [22]. In [17,25,26] the problem of slow convergence of the SC of MO expansion was solved by "effective" accounting of the influence of partial harmonics with large values of the orbital angular momentum, by increasing the participation coefficient of the last from the accounted partial harmonics in the limited SC expansion when calculating the photoelectron MO.…”

Section: Introductionmentioning

confidence: 99%

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

2017

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Investigation of the interaction of electromagnetic radiation with molecular systems provides most of the information on their structure and properties. Interpretation of experimental data is directly determined by the knowledge of the structure of energy levels and its change in the transition of these systems to an excited state. A key task of the methods for calculating the molecular orbitals of excited states is to accurately describe the emerging vacancies of the molecular core, leading to radial relaxation of the electron density. We propose an iterative scheme for solving a system of coupled integro-differential equations for obtaining molecular orbitals of electron configurations with excited/ionized deep and subvalent shells in a single-center representation. The numerical procedure of the iterative scheme is reduced to solving a boundary value problem based on a combination of the three-point difference scheme of Numerov and Thomas algorithm. To increase the rate of convergence of the computational procedure, an accurate account is taken of the behavior of the electron density near the nuclei of the molecular system. The realization of the algorithm of the computational scheme is considered on the example of a diatomic hydrogen fluoride molecule. The energy characteristics of the ground and ionized states of the molecule are estimated, and also the spatial distribution of the electron density is presented for the example of the σ-symmetry shell.

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Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters

Cited by 44 publications

References 45 publications

Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. III. Photoionization of fenchone in different regimes

Photoelectron circular dichroism in the multiphoton ionization by short laser pulses. III. Photoionization of fenchone in different regimes

Emitter-site-selective photoelectron circular dichroism of trifluoromethyloxirane

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

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