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  • 1
    Electronic Resource
    Electronic Resource
    A theoretical study of x-ray photoelectron spectra of model molecules for polymethylmethacrylate (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2965-2974 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We explore the usefulness of the delta self-consistent-field (ΔSCF) approximation in connection with high-resolution x-ray photoelectron spectra for component and structural analysis of organic compounds. Results for core electron binding energy shifts for model molecules of the polymethylmethacrylate polymer are presented. A previously devised method for proper self-consistent-field solutions for core hole states in molecules is evaluated. The results indicate that chemical shifts can be obtained within a few tenths of an eV. A discussion is presented on the inherent errors in the ΔSCF approximation, the proper corrections for zero-point vibrational energies, and the role of relaxation of core orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460898
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  • 2
    Electronic Resource
    Electronic Resource
    Vibronic and electronic states of doubly charged H2S studied by Auger and charge transfer spectroscopy and by ab initio calculations (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 918-931 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Doubly ionic states of H2S are investigated by means of Auger and double charge transfer spectroscopy. From the kinetic energy distribution of H− ions arising from double charge-transfer of protons impinging on gaseous H2S several singlet state energies of H2S2+ have been resolved in the 30 to 50 eV energy region. The most intense experimental peak is narrow proving that the doubly ionized ground state is stable or quasi-stable. The LII,IIIVV Auger electron spectrum exhibits a number of well-defined structures which exhibit vibrational fine structure in the outermost bands. The assignments of the charge transfer states and of the Auger bands are given by ab initio MCSCF electronic structure calculations. We also present vertical double ionization energies, optimized geometries and normal coordinate analysis for the neutral, single and double ionized states. A vibrational analysis of the resolved Auger bands is carried out by employing a recently derived theory for vibrational decay of short-lived core hole states in polyatomic molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459118
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  • 3
    Electronic Resource
    Electronic Resource
    A diabatic model for photoionization. Application to the inner valence x-ray photoelectron spectrum of acetylene (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6270-6275 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A two-state diabatic model for high-energy photoionization is proposed and applied to the inner valence x-ray photoelectron spectrum of acetylene. The diabatic electronic representation is accomplished by calculating the first order nonadiabatic coupling over the vibrational normal modes. The photoionization overlap amplitudes are expressed in terms of this new basis which is related to the adiabatic representation via an orthogonal transformation. The nonadiabatic (vibronic) coupling leads to a significant redistribution of photoelectron intensity for the totally symmetric states in the inner valence region. This finding resolves previous ambiguities in the analysis of the spectrum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451456
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  • 4
    Electronic Resource
    Electronic Resource
    High resolution x-ray photoelectron spectroscopy study of Cr(CO)6 in the gas phase (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8770-8780 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The gas phase high resolution x-ray photoelectron spectra of the Cr(CO)6 metal complex are presented. The valence electron spectrum and the core level spectra including the associated satellite structures from the Cr, C, and O atoms are discussed. Comparison to free CO and to CO adsorbed on metal surfaces are made. An assignment of the valence levels is achieved using an intensity model. The anomalous dispersion of the narrow band in CO adsorbed on Cu seems to be related to the localization properties of the corresponding 7a1g level in Cr(CO)6. The C1s and O1s shake-up structures are assigned using the Z+1 approximation, electron energy loss data and data from shake-up spectra of free CO. The Cr core level binding energy shifts relative to Cr metal are shown to vary with the subshell. Electronic structure and vibronic calculations are carried out for the ground and C1s and O1s core ionized states. The results for the vibronic coupling constants and for the vibrational excitations confer more with the observations in the electron energy loss spectra of free CO rather than with the photoelectron spectra of free CO. This supports the notion of a, close to complete, charge transfer screening accompanying ligand core ionization of Cr(CO)6.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462284
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  • 5
    Electronic Resource
    Electronic Resource
    Doubly charged valence states of formaldehyde, acetaldehyde, acetone, and formamide studied by means of photon excited Auger electron spectroscopy and ab initio calculations (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5187-5197 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The doubly ionized states in formaldehyde, acetaldehyde, acetone, and formamide have been studied by means of x-ray excited core (C1s, N1s, O1s)–valence–valence Auger electron spectroscopy. Assignments of the spectra have been made using ab initio Hartree–Fock, Green's function, and configuration interaction (CI) calculations. A molecular orbital analysis has been carried out for the high kinetic energy part of the spectra. The breakdown of the single particle picture is found to be important over a large energy interval in the spectra. The results obtained illustrate the usefulness of Auger electron spectroscopy in characterizing the doubly ionized states even in the case of large molecular systems. The first double ionization energies for the four molecules presented have been determined to be 33.8, 30.3, 28.0, and 30 eV, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461687
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