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  • 11
    Electronic Resource
    Electronic Resource
    Theoretical simulation of molecular Auger spectra: The carbon and oxygen KLL Auger spectra of formaldehyde (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 6688-6696 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical ab initio simulation of the carbon and oxygen KLL Auger spectra of formaldehyde is presented and discussed. The effects of nuclear vibrational motion on the energy position and broadening of the Auger peaks in the two very different spectra are explicitly accounted for using a method derived from the time-dependent theory of the nuclear dynamics of decaying states. The underlying vertical double ionization spectrum, comprising hundreds of relevant electronic states, is computed using Green's function methods, while charge distribution effects and Auger intensities are estimated via a two-hole population analysis of the eigenstates. The resulting theoretical spectra reproduce accurately the experimental band shapes and positions, showing that the observed spectra are complex convolutions of a very large number of transitions, with strong correlation and intensity redistribution effects. The nuclear motion analysis is found to be particularly important for the correct reproduction of the spectra, accounting very well for the substantial differences in energy shifts and band widths in the two spectra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465859
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  • 12
    Electronic Resource
    Electronic Resource
    Interaction between iron(0) and heterocumulenes: "ab initio" calculations on the model compounds Fe(CO)2(PH3)2(.eta.2-OCX) and Fe(CO)2(PH3)2(.eta.2-SCX), with X = O, S, NH, CH2 (1987)
    s.l. : American Chemical Society
    Inorganic chemistry 26 (1987), S. 3805-3811 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00269a036
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  • 13
    Electronic Resource
    Electronic Resource
    Interaction between iron(0) and formaldehyde, thioformaldehyde, and acetone: ab initio calculations on the model compounds Fe(CO)2(PH3)2(.eta.2-CH2O), Fe(CO)2(PH3)2(.eta.2-CH2S), Fe(PH3)4(.eta.2-CH2O), and Fe(PH3)4(.eta.2-CMe2O) (1988)
    s.l. : American Chemical Society
    Inorganic chemistry 27 (1988), S. 69-73 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00274a016
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  • 14
    Electronic Resource
    Electronic Resource
    Theoretical investigations of molecular triple ionization spectra (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9531-9545 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Triple ionization of molecular systems is investigated theoretically by means of the three-particle propagator. This enables us to efficiently calculate the very dense triple ionization spectra. To be able to interpret these spectra an atomic three-hole population analysis is developed which provides information about the charge distribution in the molecular trication. In exemplary applications on CO and a series of fluorides the use of the approach is demonstrated. A large number of triply ionized electronic states are energetically accessible in the available particle impact ionization experiments and it is shown that many of these states contribute to the observations. Triply ionized states are also produced by Auger decay. In particular, shake-off satellite lines of molecular Auger spectra can be reproduced using the triple ionization energies from the propagator calculation and an estimate of the transition rates based on the three-hole population analysis. In general a dramatically growing complexity of the triple ionization spectra with increasing molecular size is demonstrated. In spite of this complexity the three-hole population analysis is of valuable help for the interpretation of the spectra and often a simple picture in terms of various hole-localization patterns arises. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471696
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  • 15
    Electronic Resource
    Electronic Resource
    Ab initio calculations of the copper(2+)-O2- interaction as a model for the mechanism of copper/zinc superoxide dismutase (1986)
    s.l. : American Chemical Society
    Inorganic chemistry 25 (1986), S. 1005-1008 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00227a024
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  • 16
    Electronic Resource
    Electronic Resource
    The Auger spectra of CF4 in the light of foreign imaging (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9754-9767 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The fluorine and carbon Auger spectra of CF4 are investigated by computing very many dicationic states in the valence region up to 120 eV with the Green's function method. An analysis of the double hole density in the correlated states of CF4++ proves that pronounced hole localization phenomena at the fluorine atoms take place in almost all the final states of the Auger decay. We discuss how these phenomena are at the origin of the observed fluorine and carbon Auger spectral profiles and, in particular, how they provide a complete and conclusive interpretation of the spectra. The intra-atomic nature of the Auger process allows us, by a simple convolution of appropriate (localized) one-site components of the computed two-hole density distribution, to obtain line shapes which are in close agreement with experiment. To show the general validity of the presented arguments we also compare the results for CF4 to the Auger spectra of BF3. The central atom spectrum of these molecules can be understood in the light of the recently introduced foreign imaging picture of Auger spectroscopy. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471737
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  • 17
    Electronic Resource
    Electronic Resource
    Block Lanczos and many-body theory: Application to the one-particle Green's function (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7122-7138 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The importance of the block or band Lanczos method for many-body Green's function calculations of atomic and molecular systems is discussed. The usual computation schemes for determining the Green's function involve the diagonalization of Hermitian secular matrices. Considerable numerical difficulties arise, on the one hand, from the size of these matrices and, on the other hand, from the large number of eigenvalues and eigenvectors which often need to be computed in practice. In the case of the one-particle Green's function it is shown how the computational effort of the diagonalization process can be substantially reduced using block Lanczos. The proposed procedure which consists of a block Lanczos "prediagonalization'' and a subsequent diagonalization of the resulting smaller secular matrices quite naturally exploits the specific structure of the secular problems encountered. Its computational performance is demonstrated in a model application to the benzene molecule. The calculation of the complete valence-shell ionization spectra of the systems BeF2−4, BeF−3, and BeF2 is devised as a further application of the method in the particular case where the treatment of the full secular problem is computationally prohibitively expensive. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471429
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  • 18
    Electronic Resource
    Electronic Resource
    Core-valence doubly ionized states: General aspects, examples, production mechanisms (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 11108-11133 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electronic double vacancies with one vacancy in the valence shell and one in the core play a role in several physical processes. Such core-valence double vacancies are theoretically analyzed and related to possible experiments. The corresponding wavefunctions and energies for CO, N2, and H2CO are computed using propagator and configuration interaction methods. The numerical results are analyzed in some detail and are compared to the corresponding single valence vacancies. The analysis is performed by breaking up the binding energy of the double vacancy into the most relevant components, such as hole–hole repulsion and relaxation contributions. It is shown that the double ionization potential is essentially given by single ionization quantities. In particular, we find a kind of "Koopmans theorem'' for those dicationic states with an outer valence hole: the double ionization potential (shifted by the core ionization energy) is approximately given by the valence orbital energy of the core ionized state. As typical for double vacancies we encounter, in addition, an interesting singlet–triplet separation problem. Intensities for the production of the dicationic states by valence ionization out of a core ionized initial state are derived. The extent of valence hole localization in the dicationic states is analyzed by a two-hole population analysis. The analysis can be used to simulate the production of core-valence vacancies via Auger decay. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472912
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  • 19
    Electronic Resource
    Electronic Resource
    Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 9175-9181 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An all ab initio calculation of the Auger spectrum of HF is presented which includes the effects introduced by nuclear dynamics. The involved potential curves of the core-ionized decaying state and the dicationic final states are computed by CASSCF. On these curves, the wave-packet dynamics is performed in an exact manner. Special attention is paid to the transition to the 1Π(2σ−1,1π−1) final state where an avoided crossing between this state and a satellite state is found within the region of decay. By vibronic coupling, the satellite gains intensity which influences the shape of the spectrum. The experimental spectrum is very well reproduced. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472751
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  • 20
    Electronic Resource
    Electronic Resource
    Theoretical investigation of many dicationic states and the Auger spectrum of benzene (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2201-2206 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The outer valence double ionization transitions in the benzene molecule have been computed using Green's functions and the results are discussed in connection with the Auger spectrum of this molecule. It is found that already at low energy the double ionization transitions are characterized by strong correlation effects and the appearance of a very large number of satellite states. The 226 computed dicationic states are analyzed in terms of their energy distribution weighted by their two-hole components. It is shown that the relative energies of the maxima in this distribution agree with the experimental Auger peaks to within 0.3 eV. These results emphasize the extreme usefulness of the method in the investigation of double ionization spectra of large molecules, which are practically beyond the reach of conventional ab initio approaches.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452118
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