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  • 1
    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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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of the valence photoelectron spectrum of ozone: An analysis of correlation effects and configuration interaction (CI) model spaces (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 367-373 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Minimal basis set CI calculations with different configuration spaces including full CI are compared for the ground and ionized states of O3. A double inversion with respect to the Koopmans Theorem (KT) ordering is found, and the inadequacy of approaches based on a single configuration reference is pointed out. The strong correlation effects appear to be well described in terms of fluctuations within a quasidegenerate set comprising the three π orbitals, giving a picture of O3 as a quasi-open-shell system. Extended 2h–1p schemes based on the quasidegenerate model give good reproduction of the FCI results. Extension to the whole valence region gives indication of a further shattering of the intensity over the simple 2h–1p results. An assignment for the complete valence spectrum is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455478
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  • 4
    Electronic Resource
    Electronic Resource
    Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 4764-4771 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photoionization from outer- and inner-valence shells of SnCl2 vapor, induced by means of molecular effusive beam technique and dispersed synchrotron radiation as an ionizing source, reveals new spectroscopic and dynamical aspects in this molecule. Spectral features related to states with main Cl 3s contribution are observed for the first time in a molecule with Cl-metal bonds. The corresponding ionization energy (IE) is 22.61 eV. A breakdown of the one-particle model is exhibited in the inner-valence spectral region. These experimental findings are compared with the theoretical predictions obtained by performing configuration interaction (C.I.) calculations for the molecular ionic states. A strongly resonant behavior in the cross section of some main lines and satellites is experimentally pointed out by tuning the excitation photon energy through resonances localized at 25.03 and 26.11 eV. CI calculations for the transition energies relative to 4d excitations have been carried out and explain the aforementioned phenomena in terms of autoionizing 4d→LUMO lowest unoccupied molecular orbital 8b1 excitations. Finally, Auger processes following the relaxation of Sn 4d hole in the free molecule SnCl2 are observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463876
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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    Metal oxidation state effect in photoionization of gas-phase metal halides (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3555-3565 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The full-valence photoelectron (PE) spectrum of SnCl4 excited by synchrotron radiation in the ultraviolet (UV) region is reported here for the first time, and compared with the analogous spectrum of SnCl2 previously published. Electron correlation effects in the different valence spectral regions are experimentally and theoretically analyzed for both tin chlorides. The theoretical results are obtained at ab initio 2h-1p CI level. Total-ion-yield (TIY) spectra excited by synchrotron radiation are obtained for both molecules in the Sn 4d−1 thresholds region for the first time. Sn 4d excited states in the two chlorides are hence identified through the resonant features displayed by the TIY spectra. The assignment is in good qualitative agreement with the excitation energies and oscillator strengths calculated at ab initio CI level. Clear differences exhibited by both PE and TIY spectra reported in this work originate from the different metal oxidation state in the two apparently similar chlorides, or equivalently, from the different involvement of the valence atomic orbitals of tin to form the chemical bonds of the molecule. Inner-valence ionizations in the investigated molecules are shown to be a sensitive probe of the halogen chemical environment, being related to the Sn–Cl bond polarization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468579
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  • 7
    Electronic Resource
    Electronic Resource
    Photoionization of [(η-C6H6)2Cr] with the explicit continuum B-spline density-functional method (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 306-319 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The cross section and asymmetry parameter profiles of (C6H6)2Cr have been calculated with a method based on the density-functional theory with an explicit treatment of the continuum wave function, with a single center basis set of B-spline functions and with an exchange-correlation potential with the correct Coulomb asymptotic behavior. The method has proven efficient from the outer valence states up to the metal and carbon core. The results are in good agreement with the available experimental data, and suggest that important features, not yet measured, should be present in the high-energy range of the valence and core profiles. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1328399
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  • 8
    Electronic Resource
    Electronic Resource
    Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10871-10879 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method based on the time-dependent density functional theory (TD-DFT) is proposed to calculate the photoionization cross section employing the explicit continuum wave-function, within a One Center Expansion and B-Splines radial basis set. The LB94 exchange-correlation potential with correct asymptotic behavior is employed. The results obtained for N2 and PH3 are in excellent agreement with the experimental data and are of comparable accuracy of ab initio methods. A deterioration is still present in the inner valence. For PH3 the effect of TD-DFT is dramatic and recovers completely the Kohn–Sham deficiency. The method has proven efficient for both valence and core ionization. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481755
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    Photoionization of C60 by large scale one-center density functional explicit continuum wave-function (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4589-4597 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photoionization cross-section and asymmetry parameter profiles relative to the seven uppermost molecular orbitals of C60 are calculated by means of a density functional approach, based on the explicit continuum wave-function within a very large scale one center expansion in a radial B-spline basis set. The convergence with respect to the maximum angular momentum is analyzed. Strong giant resonances in the cross-section of individual states are found, their occurrence is rationalized on the ground of minimal basis set calculations. The asymmetry parameters are as well very structured, also at higher photon energy than the cross-section profiles. Good agreement between the present calculations and the available experimental data is found. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479220
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