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  • 1990-1994  (1)
  • 1985-1989  (7)
  • 1975-1979  (4)
  • 1
    Electronic Resource
    Electronic Resource
    Valence ionization of HCl. An investigation of many-body effects (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4331-4341 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Many-body Green's-function calculations which employ large configurational expansions and which are accurate to third and fourth order of perturbation theory are reported for the valence ionic states of HCl. Large polarized basis sets including Rydberg functions s-, p-, and d-type symmetries have been used. Third-order calculations are sufficient in the outer valence region, but in the inner valence region where the complete breakdown of the one-particle picture of ionization is observed a fourth-order theory is necessary in conjunction with large basis sets. The synchrotron and x-ray excited spectra can be assigned nearly up to the double-ionization threshold in a very satisfactory way. No indication of strong outer valence satellite lines is found.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457740
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  • 2
    Electronic Resource
    Electronic Resource
    On Green's function calculations of the static self-energy part, the ground state energy and expectation values (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 1754-1761 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The necessity to determine the static self-energy part Σ(∞) in many-body Green's function studies of atomic and molecular ionization introduces difficulties affecting both the accuracy and the efficiency of the method. We show how this bottleneck can be overcome under an approximation obtained by truncating the Dyson expansion for the one-particle Green's function G(ω). Here the essential computational step consists of an inversion or a Lanczos diagonalization of constant Hermitian secular matrices associated with the dynamical self-energy part M(ω). Both methods are very practical and efficient as is demonstrated in an exemplary application to the CO molecule. The same approximation and numerical techniques apply also to the problem of extracting ground state information from G(ω), i.e., correlation energy and expectation values of single-particle operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457081
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical K-shell ionization spectra of N2 and CO by a fourth-order Green's function method (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6789-6801 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently developed complete fourth-order Green's function method referred to as ADC(4) was used to calculate ionization energies and relative intensities of 1s hole states in N2 and CO. Very accurate 1s electron binding energies and a good qualitative description of the shakeup spectra at low and medium energies have been obtained. For the N1s and C1s results comparison is made with previous large-scale configuration interaction treatments. New results are presented for the O1s shakeup spectrum of CO. Here striking differences with respect to the C1s spectrum are found which are explained in terms of charge–transfer effects induced by electronic excitation. We also present results for shakeup states of symmetries other than 2Σ+ which are not observed in the usual photoemission experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453424
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  • 4
    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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  • 5
    Electronic Resource
    Electronic Resource
    Double vacancies in the core of benzene (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2168-2175 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Because of the six equivalent carbon atoms in benzene, there is only one type of single core vacancy, but four different types of double core vacancies. The binding energies of single and double core vacancies are calculated and analyzed. Particular attention is paid thereby to reveal the relation between the single and double hole states. The π and σ electrons are found to contribute differently to the different types of double vacancies. It is generally stressed that double core ionization probes the bonding properties much more sensitively than single core ionization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452756
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  • 6
    Electronic Resource
    Electronic Resource
    A Green's function and configuration interaction investigation on the doubly ionized states of H2O (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4683-4690 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently developed Green's function method for the calculation of molecular doubly ionized states is presented. Calculations of the dicationic states of water have been carried out, employing a number of different basis sets. For comparison, several configuration interaction calculations including multireference treatments have also been performed, complementing those available in the literature. The Green's function approach is very efficient computationally and size-consistent, therefore it appears very promising in view of its applicability to larger molecular systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448992
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  • 7
    Electronic Resource
    Electronic Resource
    On double vacancies in the core (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 6513-6523 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The energies needed to create different types of double core vacancies as well as the resulting redistribution of the valence electrons are analyzed in comparison with single core vacancies. Numerical results are presented for CH4 and in particular for the molecules C2H2, C2H4, and C2H6. A detailed perturbation theory analysis of the relaxation energies in terms of localized and delocalized molecular orbital pictures is presented. It is shown that the binding energies associated with double core vacancies where each of the two core holes is at a different atomic site sensitively probe the chemical environment of the atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451432
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  • 8
    Electronic Resource
    Electronic Resource
    On the adequacy of the molecular-orbital picture for describing ionization processes (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 593-601 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General arguments concerning the adequacy of the molecular-orbital (MO) ionization picture are given. Whereas the MO ionization picture is found to be valid for both outer valence and core electrons, it may completely break down in the inner valence region. The general considerations are supported by many-body calculations on methane, acetylene, hydrogen cyanide, and dinitrogen tetroxide. It is demonstrated that the breakdown of the MO ionization picture is a common phenomenon.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140506
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  • 9
    Electronic Resource
    Electronic Resource
    On the core-hole photoelectron satellites in N2 and CO (1987)
    Springer
    The European physical journal 5 (1987), S. 253-263 
    Details
    ISSN: 1434-6079
    Keywords: 33.60.−q ; 33.60.Fy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A theoretical study is given of core-level photoelectron satellites with special emphasis on the π−π* satellites in N2 and CO. The discussion is based on an analysis of the properly constructed zeroth-order manifold of satellite states, and provides simple explanations for both bound state and photoelectron continuum aspects of core-level ionization. Similar to the frozen core static exchange approximation for the single core-hole states, we derive one-particle scattering potentials for the satellite states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01436930
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  • 10
    Electronic Resource
    Electronic Resource
    Heterocyclen aus O-aminoketonen. XXIXX. Mitt.: G. KEMPTER, D. HEILMANN und M. MÜHLSTÄDT, J. prakt. Chem. 314, 543 (1972).. 2-Anilinochinoline aus o-Aminoketonen und MonocarbonsäurenTeil der Dissertation von D. REHBAUM, Pädagogische Hochschule „Karl Liebknecht“ Potsdam, 1969; Teil der Dissertation von J. SCHIRMER, Pädagogische Hochschule „Karl Liebknecht“ Potsdam, 1973.Auszugsweise vorgetragen auf der Chemiedozententagung in Merseburg am 19. G. 1968; vgl. Mitteilungsblatt der Chem. Ges. in der DDR 5, 109 (1968).G. KEMPTER u. D. REHBAUM, W. P. [DDR] 149522 vom 17. 8. 1970; C. A. 78, 58 382 (1973). (1977)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 319 (1977), S. 573-580 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Heterocyclic Compounds from 2-Aminoketones. XXI. 2-Anilinoquinolines from o-Aminoketones and Monocarboxylic AcidsN-Acylated 2-aminobenzophenones containing a —CH2—CO-group react in polyphosphoric acid (PPA) to form substituted 2-anilinoquinolines 2 instead of the expected 11-oxomorphantridines.Analogous quinolines are obtained by direct reaction of the aminoketones with acids of the type R—CH2—COOH in PPA. 2-Formaminobenzophenon undergoes a quantitative deformylation but reaction of benzoylated 2-aminobenzophenones with PPA gives by deacylation and intermolecular condensation azomethines 3.However acylated 2-aminoacetophenones react by deacylation and ring closure to the quinoline system to yield acylated o-flavanilines 4.
    Notes: Aus N-monoacylierten 2-Aminobenzophenonen, die im Acylrest über eine -CH2—CO-Gruppierung verfügen, entstehen in Polyphosphorsäure (PPS) nicht die erwarteten 11-Oxomorphanthridine 1, sondern in einer Ausweichreaktion unter partieller Entacylierung und anschließender FRIEDLÄNDER-Reaktion substituierte 2-Anilinochinoline 2. Dieselben Verbindungen erhält man auch direkt durch Umsetzung der Aminoketone mit den Säuren des Typs R—CH2—COOH in PPS. Während 2-Formaminobenzophenon quantitativ deformyliert und das Aminoketon zurückbildet, reagieren benzoylierte 2-Aminobenzophenone unter partieller Entacylierung und intermolekularer Kondensation zu Azomethinen 3. - Die acylierten 2-Aminoacetophenone hingegen ergeben unter partieller Entacylierung und nachfolgendem Chinolinringschluß die entsprechenden Acylderivate des o-Flavanilins 4.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19773190407
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