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  • 1
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    Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100) (2014)
    American Physical Society (APS)
    Details
    Publication Date: 2014-03-15
    Description: Author(s): M. Blanco-Rey, J. I. Juaristi, R. Díez Muiño, H. F. Busnengo, G. J. Kroes, and M. Alducin We study the dynamics of transient hot H atoms on Pd(100) that originated from dissociative adsorption of H2. The methodology developed here, denoted AIMDEF, consists of ab initio molecular dynamics simulations that include a friction force to account for the energy transfer to the electronic system... [Phys. Rev. Lett. 112, 103203] Published Fri Mar 14, 2014
    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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  • 2
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    Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic (2006)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2006-02-14
    Description: The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a standard tool of the computational chemist. However, its validity for molecule-metal surface reactions, which are important to heterogeneous catalysis, has been questioned because of the possibility of electron-hole pair excitations. We have performed experiments and calculations on the scattering of molecular hydrogen from a catalytically relevant metal surface, obtaining absolute probabilities for changes in the molecule's velocity parallel to the representative Pt(111) surface. The comparison for in-plane and out-of-plane scattering and results for dissociative chemisorption in the same system show that for hydrogen-metal systems, reaction and diffractive scattering can be accurately described using the Born-Oppenheimer approximation.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Nieto, Pablo -- Pijper, Ernst -- Barredo, Daniel -- Laurent, Guillaume -- Olsen, Roar A -- Baerends, Evert-Jan -- Kroes, Geert-Jan -- Farias, Daniel -- New York, N.Y. -- Science. 2006 Apr 7;312(5770):86-9. Epub 2006 Feb 9.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Departamento de Fisica de la Materia Condensada C-3 and Instituto Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, Spain.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/16469880" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 3
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    Frontiers in surface scattering simulations (2008)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2008-08-09
    Description: Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions involving electronically excited states with potential curve crossings. This challenge is all the more daunting because collisions involving molecules heavier than H2 may be accompanied by substantial energy exchange with the surface vibrations (phonons), and because an electronic structure approach that allows molecule-surface interaction energies to be computed with chemical accuracy (1 kilocalorie per mole) is not yet available even for the electronic ground state of molecule-metal surface systems.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Kroes, Geert-Jan -- New York, N.Y. -- Science. 2008 Aug 8;321(5890):794-7. doi: 10.1126/science.1157717.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Leiden Institute of Chemistry, Leiden University, Gorlaeus Laboratories, Post Office Box 9502, 2300 RA Leiden, Netherlands.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/18687953" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 4
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    Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111) (2009)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2009-11-07
    Description: Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis. We introduce an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction. Dynamics calculations on reactive scattering of hydrogen from the copper (111) surface using an SRP-DFT potential energy surface reproduce data on the dissociative adsorption probability as a function of incidence energy and reactant state and data on rotationally inelastic scattering with chemical accuracy (within approximately 4.2 kilojoules per mole).〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Diaz, C -- Pijper, E -- Olsen, R A -- Busnengo, H F -- Auerbach, D J -- Kroes, G J -- New York, N.Y. -- Science. 2009 Nov 6;326(5954):832-4. doi: 10.1126/science.1178722.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Post Office Box 9502, 2300 RA Leiden, Netherlands.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/19892978" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 5
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    ${\mathrm{H}}_{2}/\mathrm{LiF}(001)$ diffractive scattering under fast grazing incidence using a DFT-based potential energy surface (2017)
    American Physical Society (APS)
    Details
    Publication Date: 2017-11-28
    Description: Author(s): A. S. Muzas, M. del Cueto, F. Gatti, M. F. Somers, G. J. Kroes, F. Martín, and C. Díaz Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benc... [Phys. Rev. B 96, 205432] Published Mon Nov 27, 2017
    Keywords: Surface physics, nanoscale physics, low-dimensional systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
    Published by American Physical Society (APS)
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  • 6
    Electronic Resource
    Electronic Resource
    Inelastic scattering of rotationally excited glyoxal by H2 at E=80 meV (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 360-370 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of quantum calculations on rotationally and vibrationally inelastic scattering of rotationally excited 1Au(S1) trans-glyoxal (in collisions with H2, at a collision energy of 80 meV) are reported. These results are used to assess the influence of sequential collisions on a recent experiment on glyoxal +H2. For ||ΔK||〉3, the cross sections for rotationally inelastic scattering σ(00,K=k→00,K'=K+ΔK) depend exponentially on (ΔK)2 (and not on the energy difference between the initial and final states), which shows that the rotationally inelastic scattering is dominated by angular momentum transfer rather than by energy transfer. Taking into account sequential collisions leads to a substantial improvement in the agreement between the calculated and experimental values of the rotationally resolved cross sections for excitation of the lowest frequency ν7 torsional mode.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460351
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  • 7
    Electronic Resource
    Electronic Resource
    Rotationally inelastic scattering of glyoxal by H2 at E=80 meV (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6514-6522 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the Monte Carlo classical trajectory (CT) method and the azimuthal close-coupled, infinite-order sudden (ACC-IOS) method, we have calculated cross sections for rotational excitation of S1 trans-glyoxal by H2 at E=80 meV. The cross sections σ(k=0, j→k') calculated with the CT method are nearly independent of j. The classical values of σ(k=0, j=5→k') are in good agreement with the quantum values of σ(k=0→k') for 2≤k'≤12, although the quantum calculations show a slight preference for odd Δk transitions which is not found in the CT calculations. Both the CT results and the ACC-IOS results are in good agreement with results obtained in a recent crossed beam experiment. Rotational excitation to high k' (k'=11,12) occurs by collisions of H2 with one of the H atoms of glyoxal, and the initial value of the orbital angular momentum approximately equals the final value of k in such collisions. Since backward scattering is dominant in collisions leading to high k', angular momentum constraints alone cannot explain the maximum observed in Δk experimentally (Δk=14).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458286
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  • 8
    Electronic Resource
    Electronic Resource
    Rotationally and vibrationally inelastic scattering of glyoxal at E=80 meV (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 287-311 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of quantum calculations on rotationally and vibrationally inelastic scattering of 1Au(S1) trans-glyoxal by H2,He, and Ar(E=80 meV) are presented. For scattering of 00 glyoxal and 72 glyoxal by H2, a quantitative comparison with a recent crossed beam experiment is made. The calculated cross sections for rotationally inelastic scattering are in good agreement with the experimental values, and the trend that σ(72, k=0→72, k') falls off faster with k' than σ(00, k=0→00, k') is reproduced. Our calculations do not reproduce the experimental finding that, for the initial 72 level, the cross sections for the Δv7=−1 and Δv7=+1 transitions are nearly identical. The calculations on 72 glyoxal + He and Ar show important differences with 72 glyoxal + H2 in the competition of rotational excitation with vibrational excitation. Model calculations also presented here yield some interesting trends in the k' dependence of the cross sections σ(00, k=0→x1, k') on the vibrational mode x excited.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459602
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  • 9
    Electronic Resource
    Electronic Resource
    Formation and lifetime of metastable complexes in collisions of trans-glyoxal with helium (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 1556-1568 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the Monte Carlo classical trajectory method, we have calculated cross sections for complex formation and complex lifetimes for glyoxal–helium collisions at low relative translational energies (〈40 cm−1). The cross section for complex formation depends exponentially on the initial translational energy, and is independent of the initial glyoxal rotational state over a wide range of rotational energies. The lifetime of the glyoxal–helium complex depends strongly on the total angular momentum of the complex. The dissociation of the complex (rotational predissociation) is not statistical. Some insight in the dynamics of complex formation is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457114
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  • 10
    Electronic Resource
    Electronic Resource
    Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 6267-6269 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100017a002
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