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  • 1
    Electronic Resource
    Electronic Resource
    Erratum: Many-body calculations of the core excitation spectra of CO and NiCO: Disappearance of the giant shake-up satellite [J. Chem. Phys. 98, 8070 (1993)] (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3371-3371 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467280
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  • 2
    Electronic Resource
    Electronic Resource
    Many-body calculation of the valence photoemission spectrum of Fe(CO)5 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 373-379 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The valence photoemission spectrum of Fe(CO)5 is calculated by the ADC(3) Green's function method. The overall agreement with the experiment is good. It is shown that the quasiparticle picture (QPP) for the outer and inner valence levels (except the 8a‘2 level) derived primarily from CO ligand orbitals breaks down completely due to the one-hole/two-hole–one-particle (1h/2h1p) charge transfer (CT) coupling in the bonded system. Compared to Ni(CO)4 the many-electron effect is much stronger in Fe(CO)5. In Cr(CO)6 and Fe(CO)5 the 3d shell is incompletely filled, but in contrast to Cr(CO)6 in Fe(CO)5 there is no significant contribution from the local metal excitations. It is shown that for the 8a(large-closed-square)2 level the 1h state is still more stable than the 2h1p states. Consequently the main line (with an intensity of 0.76) is interpreted as the 1h state where the screening charge resides on the bonding orbital which is more polarized toward the ligand than in the ground state. The satellites are dominated by 2h1p configurations where the bonding to antibonding shake-up excitations occur. For the other CO derived levels the strong mixing of 1h and 2h1p configurations leads to the breakdown of the QPP of the ionization and thus a distinction between main line and satellite line becomes meaningless. For most of the levels, the strong dynamical metal–ligand CT hole–particle excitations, where the creation of two holes in the same metal orbital is involved, lead to the breakdown of the QPP of the ionization. A similar strong many-electron effect is also found in Cr(CO)6. For most of the outer and inner valence levels of these molecules, the QPP of the ionization breaks down.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461438
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3258-3269 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The valence level hole spectral functions of linear C2n+1 (n=1–6) clusters are calculated by the ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method and the outer-valence Green function (OVGF) method using an extended basis set. The vertical electron affinities of linear C2n+1 (n=1–6) clusters are also evaluated by the same methods. With an increase of the number of carbon atoms, the KT energy levels become more closely spaced and start to form quasi-continua. The original spectral strength of the main line becomes distributed over several lines of comparable intensity. With an increase of the number of carbon atoms, the one-electron (or even quasi-particle) picture of the ionization breaks down because of the interaction between the initial single hole level and the final two-hole-one-particle levels. The spectral intensity of the first four ionization levels remains fairly constant independent of the number of carbon atoms. The agreement of the affinities of C2n+1 (n=1–6) with experiment is in general very good. Two anionic states are found to be bound for C9, C11 and C13. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473064
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  • 4
    Electronic Resource
    Electronic Resource
    Many-body calculations of the core excitation spectra of CO and NiCO: Disappearance of the giant shake-up satellite (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 8070-8079 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The carbon and oxygen 1s core excitation spectra of free CO and NiCO are calculated by ab initio 1h1p/1h1p and 2h2p/2h2p configuration interaction (CI) method using an extended basis set. We employed the ground state as well as core–hole relaxed orbitals. For free CO, we obtain a reasonably good description of the electron energy loss spectroscopy (EELS) spectra. The present interpretation of the spectra agrees with others. For NiCO, we obtain a reasonably good description of the near edge x-ray absorption fine structure (NEXAFS) spectra of the CO/Ni(100) system and that of the electron energy loss spectroscopy (EELS) spectra of the gas phase Ni(CO)4 . We show the existence of the Rydberg-derived additional excited states in the NEXAFS spectra of the chemisorbed molecule and give an interpretation of these states. The disappearance of the giant shake-up satellite in the NEXAFS spectra of the adsorbate is explained in terms of the hindrance of the cooperative core–hole screening mechanism in the π* resonantly excited state. The core–hole screening mechanism in the σ* resonantly excited state is also investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464563
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  • 5
    Electronic Resource
    Electronic Resource
    Green's function calculation of the valence photoemission spectra of PF3 and NiPF3 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 6953-6957 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have performed ab initio algebraic diagrammatic construction [ADC(3)] Green's function calculations of the valence photoemission spectra of PF3 and NiPF3. We obtained overall good agreement with experiment for both the free PF3 molecule and the PF3 molecule chemisorbed on a Ni(111) metal surface. A comparison to NiCO shows that there are certain similarities between NiPF3 and NiCO, not only in the σ donor–π acceptor bonding mechanism in the ground state, but also in the metal–ligand CT excitations associated with the creation of a valence hole in the ligand. However, it appears that the many-body effect, such as the configuration interactions in the final ionized state, seems to be weaker for NiPF3 than for NiCO, judging from the main line spectral intensity. The quasiparticle picture of the 4e level breaks down completely as in the case of the 1π level of NiCO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463649
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  • 6
    Electronic Resource
    Electronic Resource
    Many-body calculation of the valence photoemission spectrum of PdN2 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2767-2771 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have performed ab initio two hole one particle (2h1p) CI and algebraic diagrammatic construction [ADC(3)] Green's function calculations of the valence photoemission spectrum of PdN2. The spectral features obtained by two different reliable methods are similar. However, they disagree with the experimental spectrum of N2/Pd(111) system. The 1π and 5σ ionization peaks are interpreted to be so well separated (1.6 eV) according to the experimental assignment, but the present theoretical result shows that despite a much weaker metal–ligand bonding, they are almost degenerate as in the case of the CO/Ni, CO/Pd, and N2/Ni systems. The basic spectral features and the relative positions of the 1π and 5σ levels do not change much with an increase of the metal–ligand bond length (weaker bonding strength). This shows that further detailed experimental study of the valence photoemission spectrum of the N2/Pd system is needed. The many-body effects such as the breakdown of the quasiparticle picture for the ionization is much stronger in NiN2 that in PdN2, despite the widely held assumption that weak coupling leads to increased many-body effects. It is shown that the change of the valence spectral features of the adsorbate depends on a subtle change of the electronic structure of the substrate metal atom rather than the metal–ligand bond strength.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463067
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  • 7
    Electronic Resource
    Electronic Resource
    Giant satellite in the x-ray photoelectron spectroscopy core-hole spectra of adsorbates (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8120-8127 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To investigate the dependence of ligand core-hole spectra on the electronic structure of the metal, we performed the ab initio 2h2p/3h2p configuration interaction (CI) calculation of the core-hole spectra of PdCO and Pd2CO molecules, using an extended basis set. The main line is the one-hole state and takes a much larger intensity than for NiCO and NiN2 but still smaller than for free CO. As in the case of NiCO and NiN2, for both PdCO and Pd2CO the π charge-transfer shakeup satellite of a small intensity is obtained. The most striking spectral feature of PdCO and Pd2CO which differs from NiCO and NiN2 is the absence of the 5 eV giant σ shakeup satellite in the carbon spectra of PdCO and Pd2CO. For PdCO the corresponding oxygen satellite of small intensity is shifted toward the higher energy (around 8 eV). This oxygen satellite is missing in Pd2CO. For the core-hole spectra of the CO/Pd(100) system which are not available, we expect satellite lines of small intensity around 10 eV. The absence and enhancement of the giant satellite in the core-hole spectra for the CO/Ni, N2/Ni, and CO/Pd systems are explained in terms of the different degree of the dσ-s hybrid and s-d promotion in the ground and ionized states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462314
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  • 8
    Electronic Resource
    Electronic Resource
    Long beam-lifetime operation at the SORTEC SR ring : Proceedings of the 4th international conference on synchrotron radiation instrumentation (1992)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 63 (1992), S. 745-748 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: With successful conditioning, the beam lifetime of the SORTEC SR ring extended over 50 h at our nominal beam current of 200 mA. The conditioning and the results are discussed from the point of (i) optimization of operating point, (ii) high vacuum, and (iii) effective removal of the produced ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1142650
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  • 9
    Electronic Resource
    Electronic Resource
    Acoustic phase conjugation in highly nonlinear PZT piezoelectric ceramics (1994)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 64 (1994), S. 1620-1622 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Acoustic phase conjugate waves at 10 MHz were generated with PZT piezoelectric ceramics as highly nonlinear media. Phase conjugate power reflectivity was 10−3, which was 102 times higher than the conventional values with LiNbO3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.111857
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  • 10
    Electronic Resource
    Electronic Resource
    Enhancement of the acoustic phase conjugate reflectivity in nonlinear piezoelectric ceramics by applying static electric or static stress fields (1996)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 69 (1996), S. 3483-3485 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A method to enhance the reflectivity of acoustic phase conjugate mirrors by nonlinear piezoelectricity is discussed. Static electric or static stress fields were applied together with the pump electric field. In highly nonlinear piezoelectric ceramics, the phase conjugate reflectivity was enhanced by the factor of 50 using this method. The maximum reflectivity reached 10−2. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.117259
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