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  • 1
    Electronic Resource
    Electronic Resource
    On the size-dependence of the static self-energy in propagator calculations (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3578-3588 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Various approximations are used currently to evaluate the static part Σ(∞) of the self-energy or optical potential in molecular Green's function calculations. Since its expansion is ruled out by the linked-cluster theorem, one generally assumes a size-intensive behavior of Σ(∞) in the thermodynamic limit of an infinite system. A detailed analysis of this size-dependence property is conducted using the formulation of crystalline orbitals (CO) for stereoregular polymers. In spite of the linked-cluster theorem, this study provides evidence for a logarithmic divergence with respect to the size of a chain for some forms of Σ(∞), computed with common approximation schemes. This is the direct outcome of the long-range character of the Coulombic interaction and can be related to a violation in the number of particles within the system. A proper size-intensive behavior implies an exact cancellation of the logarithmically divergent behavior of antigraphs. The conclusions drawn from CO analysis are confirmed by numerical tests on model oligomer systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470241
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  • 2
    Electronic Resource
    Electronic Resource
    Time-dependent photodissociation of methyl iodide with five active modes (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5623-5646 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Advances in the time propagation of multidimensional wave packets are exploited to present the A-band photodissociation dynamics of methyl iodide for five active vibrational modes on the three relevant excited ab initio potential surfaces. The five modes considered represent all of the experimentally observed dynamical activity. The only modes neglected are the asymmetric C–H stretch and the asymmetric deformation of the methyl group. The kinetic energy operator corresponding to these five degrees of freedom is derived. The fully quantum mechanical calculation was implemented upon grids using 2880 distinct time-dependent configurations, determined by the multiconfigurational time-dependent Hartree algorithm, for each electronic state. All of the currently known experimental results regarding the umbrella vibration, symmetric C–H stretching vibration, perpendicular rotation, and parallel rotation of the photodissociated methyl radical fragment are well reproduced. The full wavelength dependence of all of these quantities is determined. The wavelength dependence of the energy deposited into translational, vibrational, and rotational motion is also given. The time evolution of the modes is presented in the context of correlated motion and its effect upon the dissociative process. Many of the details of the dynamics inherent to the conically intersecting nature of the excited surfaces is delineated. In particular it is shown that the Jahn–Teller distortion of the 1Q1 state is irrelevant in contributing to the perpendicular character of resonance Raman depolarization ratios. Results are compared and contrasted to previous calculations employing the collinear pseudotriatomic model with optimized empirical surfaces or the bent pseudotriatomic model with the same ab initio surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467349
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  • 3
    Electronic Resource
    Electronic Resource
    Evidence for a partial breakdown of the molecular orbital picture in the ionization spectra of large saturated hydrocarbons (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7583-7596 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The x-ray photoionization spectra of large saturated hydrocarbons have been investigated by means of one-particle Green's function calculations. These spectra saturate overall rather quickly to their asymptotic form with increasing system size. The results obtained indicate a severe breakdown of the molecular orbital picture of ionization above a binding energy threshold of about 23 eV, for n-alkane chains ranging from n-propane to n-nonane, or cycloalkane compounds such as cyclobutane, cyclopentane, and cyclohexane. In spite of the fast multiplication of satellite solutions, shake-up lines remain confined above that threshold, as a result of the delocalization properties of one-electron canonical states. The ring closure is shown to emphasize the dispersion of photoionization intensity into satellites. Conformational changes, on the other hand, have only marginal effects on the convoluted correlation bands. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472585
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic decay in weakly bound heteroclusters: Energy transfer versus electron transfer (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5076-5088 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inner-valence ionized states of weakly bound systems like van der Waals clusters can efficiently decay by electron emission. The mechanism of the decay, which does not occur in the isolated monomer units constituting the clusters has recently been shown to be of intermolecular/interatomic nature. This intermolecular/interatomic Coulombic decay (ICD) mechanism prevails in many systems ranging from hydrogen-bonded molecular clusters to atomic rare gas clusters. In the present paper we extend our previous studies to weakly bound heteroclusters built up of monomer units of largely differing energetics. It is shown that, as soon as the double ionization potential of a monomer unit is lower in energy than the ionization potential of the initially created inner-valence vacancy on a neighboring monomer unit, an additional electronic decay process can take place. In contrast to the ICD mechanism, which involves an efficient energy transfer between the monomer units, this second process is essentially based on an electron transfer process. It is therefore termed electron-transfer mediated decay (ETMD). We have analyzed the mechanisms of the electronic decay processes taking place following inner-valence ionization in weakly bound heteroclusters in an exemplary study of the NeAr dimer. The involved electronic states have been calculated using ab initio Green's function techniques. The lifetime of the inner-valence Ne(2s−1)Ar vacancy has been estimated and partitioned according to the contributions of the two decay channels based on a perturbation-theoretical description of the decay process. As a result, the lifetime of the inner-valence resonance state is estimated to be of the order of 10–100 fs, the specific value strongly depending on the internuclear separation of the monomers. The ICD process is shown to be by far the dominant decay channel at distances corresponding to bound states of the dimer. With decreasing internuclear separation the ratio of the ETMD and ICD decay widths quickly increases over several orders of magnitude. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1395555
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  • 5
    Electronic Resource
    Electronic Resource
    An efficient combination of computational techniques for investigating electronic resonance states in molecules (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6853-6861 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculating electronic resonance states in molecules is a serious challenge to theory, because the treatment of both the scattering and the many-electron problem is a formidable task. A very promising approach, known as CAP/CI, consists of the combination of a complex absorbing potential with the method of configuration interaction. In this paper we propose the combination of three distinct computational techniques in order to boost the performance of CAP/CI. A complex absorbing potential that can be adjusted flexibly to the geometry of the molecular scattering target is presented and its representation in a Gaussian basis set is discussed. To handle the large-scale complex symmetric eigenvalue problem arising in CAP/CI, a subspace projection method is employed and its validity is shown. We advocate the use of parallel filter diagonalization for calculating the eigenvectors required in the projection step. The proposed techniques are applied to determine the lifetime of an autoionizing, inner-valence excited state of Ne2+. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1405117
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  • 6
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    Core Ionization Initiates Subfemtosecond Charge Migration in the Valence Shell of Molecules (2016)
    American Physical Society (APS)
    Details
    Publication Date: 2016-08-24
    Description: Author(s): Alexander I. Kuleff, Nikolai V. Kryzhevoi, Markus Pernpointner, and Lorenz S. Cederbaum Attosecond experiments reveal that ionizing a core electron in nitrosobenzene results in a static hole in the core and an intense charge migration in the valence shell. [Phys. Rev. Lett. 117, 093002] Published Tue Aug 23, 2016
    Keywords: Atomic, Molecular, and Optical Physics
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society (APS)
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  • 7
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    Swift Loss of Coherence of Soliton Trains in Attractive Bose-Einstein Condensates (2011)
    American Physical Society (APS)
    Details
    Publication Date: 2011-06-15
    Description: Author(s): Alexej I. Streltsov, Ofir E. Alon, and Lorenz S. Cederbaum Experiments on ultracold attractive Bose-Einstein condensates (BECs) have demonstrated that at low dimensions atomic clouds can form localized objects, propagating for long times without significant changes in their shapes and attributed to bright matter-wave solitons, which are coherent objects. We... [Phys. Rev. Lett. 106, 240401] Published Tue Jun 14, 2011
    Keywords: General Physics: Statistical and Quantum Mechanics, Quantum Information, etc.
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society (APS)
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  • 8
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    Quantum oscillations between close-lying states mediated by the electronic continuum in intense high-frequency pulses (2015)
    American Physical Society (APS)
    Details
    Publication Date: 2015-01-29
    Description: Author(s): Philipp V. Demekhin and Lorenz S. Cederbaum The dynamics of neighboring states exposed to short intense laser pulses of carrier frequencies well above the ionization threshold of the system is investigated theoretically in the dipole approximation. It is shown that the ionizing pulse induces a time-dependent non-Hermitian coupling between the... [Phys. Rev. A 91, 013417] Published Wed Jan 28, 2015
    Keywords: Atomic and molecular processes in external fields, including interactions with strong fields and short pulses
    Print ISSN: 1050-2947
    Electronic ISSN: 1094-1622
    Topics: Physics
    Published by American Physical Society (APS)
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  • 9
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    Photodissociation of D2+ induced by linearly chirped laser pulses (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-07-08
    Description: Recently, it has been revealed that so-called light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves even in diatomic molecules. Due to the strong nonadiabatic couplings, the existence of such LICIs has significant impact on the dynamical properties of a molecular system. In our former studies, the photodissociation process of the D 2 + molecule was studied initiating the nuclear dynamics both from individual vibrational levels and from the superposition of all the vibrational states produced by ionizing D 2 . In the present work, linearly chirped laser pulses were used for initiating the dissociation dynamics of D 2 + . In contrast to the constant frequency (transform limited) laser fields, the chirped pulses give rise to LICIs with a varying position according to the temporal frequency change. To demonstrate the impact of these LICIs on the dynamical properties of diatomics, the kinetic energy release spectra, the total dissociation probabilities, and the angular distributions of the D 2 + photofragments were calculated and discussed.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 10
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    Interrelation between the Distributions of Kinetic Energy Release and Emitted Electron Energy following the Decay of Electronic States (2011)
    American Physical Society (APS)
    Details
    Publication Date: 2011-10-18
    Description: Author(s): Ying-Chih Chiang, Frank Otto, Hans-Dieter Meyer, and Lorenz S. Cederbaum [Phys. Rev. Lett. 107, 173001] Published Mon Oct 17, 2011
    Keywords: Atomic, Molecular, and Optical Physics
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society (APS)
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