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  • 1
    Electronic Resource
    Electronic Resource
    Molecular orbital theory of alkylideneoxirane-cyclopropanone rearrangements (1983)
    s.l. : American Chemical Society
    The @journal of organic chemistry 48 (1983), S. 4744-4749 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00172a055
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  • 2
    Electronic Resource
    Electronic Resource
    Ground-state and vertical ionization energies versus silicon-silicon-silicon and carbon-carbon-carbon bond angles in trisilane and propane (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 8609-8613 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100175a036
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  • 3
    Electronic Resource
    Electronic Resource
    A simplified model of oligosilane ionization energies (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6064-6072 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio electron propagator calculations with effective core potentials on Si and a double ζ basis produce accurate vertical ionization energies and Feynman–Dyson amplitudes (FDA's) for oligosilanes. The calculations determine variations in ionization energies and ground state total energies with respect to bond angle and dihedral angle distortions and obtain excellent agreement with photoelectron spectra and with previous all-electron calculations with larger basis sets. Second order, diagonal self energies contain the bulk of the relaxation and correlation effects. FDA's accompanying the ionization energies are built from Si–Si bond functions. Phase relationships between neighboring bond functions determine how bond angles affect the ionization energies of Si3H8. The variation of ionization energies with respect to dihedral angles in the Si backbones of Si4H10 and Si5H12 depends on phase relationships between first non-neighbor bond functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460445
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  • 4
    Electronic Resource
    Electronic Resource
    Ionization energies of OH−3 isomers (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7024-7029 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Structures for hydride–water, hydroxide–H2 and double-Rydberg isomers of OH−3 are optimized at the MBPT(2)/6-311++G(d,p) level. While the first two isomers have nearly equal total energies, the double-Rydberg isomer is 1.68 eV less stable. Vertical ionization energies of the isomers are calculated with electron propagator theory and a 6-311++G(2d,2p) basis augmented with extra diffuse functions. The result for the hydride–water complex, 1.50 eV, is in excellent agreement with a recent photoelectron experiment, while the value for the hydroxide–H2 structure, 2.27 eV, is substantially different. Calculations are performed on a double-Rydberg anion with a pyramidal, C3v structure, yielding a vertical ionization energy of 0.43 eV. Corresponding neutral structures are optimized and provide adiabatic ionization energies. Harmonic vibrational frequencies are calculated for the anionic structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457319
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  • 5
    Electronic Resource
    Electronic Resource
    Electron binding energies of anionic alkali metal atoms from partial fourth order electron propagator theory calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6348-6352 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ionization energies of Li−, Na−, K−, Rb−, and Cs− are calculated with ab initio electron propagator theory. Effective core potentials are employed for K, Rb, and Cs. Third order diagonal self-energy corrections to Koopmans's theorem are augmented with fourth order terms that are easily determined from by-products of a third order calculation. This partial fourth order procedure is derived using superoperator theory. The superiority of this method to an outer valence diagonal approximation is demonstrated for these systems. Covergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set improvement is studied. Agreement to within 0.1 eV of experiment is achieved. Remaining sources of error are analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455401
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  • 6
    Electronic Resource
    Electronic Resource
    One-electron density matrices and energy gradients in second-order electron propagator theory (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 8379-8389 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A formalism for evaluation of the effective first-order density matrices associated with second-order electron propagator theory is described. Computer implementation of this formalism affords first-order density properties, such as dipole moments, and energy gradients. Given an initial state with N electrons, this approach enables geometry optimization of the ground and excited electronic states of species with N−1 and N+1 electrons. The performance of the present method is assessed with test calculations on the formyl radical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462291
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  • 7
    Electronic Resource
    Electronic Resource
    Electron binding energies of anionic alkali metal triatomics from partial fourth order electron propagator theory calculations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6353-6356 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vertical ionization energies of Li−3, Na−3, LiNa−2, and Li2Na− are calculated with ab initio electron propagator theory. D∞h and C∞v isomers for the heteronuclear triatomics are considered. Two doublet final states with Σ symmetry are considered for each case. Koopmans's theorem, second order, third order, and partial fourth order results form a steadily converging series. Outer valence approximation results are not similar and are probably inferior to the partial fourth order results. Convergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set saturation is achieved to within 0.1 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455402
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  • 8
    Electronic Resource
    Electronic Resource
    Ground and excited states of CaCH3, CaNH2, CaOH, and CaF through electron propagator calculations (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6728-6731 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ground and excited state energies of CaCH3, CaNH2, CaOH, and CaF are obtained from electron propagator calculations of electron affinities of the corresponding cations at the optimized geometries of the neutral ground states. Feynman–Dyson amplitudes (FDA's) describe the distribution of the least bound electron in various states. The ground states differ from the cations by the occupation of a one-electron state dominated by Ca s functions. The next two FDA's have π pseudosymmetry and the corresponding states have unpaired electrons in orbitals which display mixing between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with nearly equal contributions from Ca d and p functions. Next one finds two FDA's with δ pseudosymmetry. Higher excited states are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458257
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  • 9
    Electronic Resource
    Electronic Resource
    Electron propagator calculations on the adiabatic electron binding energies of C3 (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7531-7536 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New techniques of electron propagator theory (EPT) are applied to C3, C3+, and C3−. Gradients of second-order EPT ionization energies and electron affinities are combined with gradients of second-order many-body perturbation theory for the neutral to produce gradients of the ion total energies. Optimized geometries of the ions, vibrational frequencies, and adiabatic electron binding energies are calculated with these methods. A renormalized self-energy is used to produce improved vertical and adiabatic ionization energies and electron affinities. For the cation, the 2B2 state with C2v symmetry and the 2Σ state with C∞v symmetry are very close in energy. The optimized 2Σu structure is a transition state with an imaginary frequency of σu symmetry that lies 2.8 kcal/mol above the 2B2 state. The adiabatic ionization energy is calculated to be 11.9 eV. The anion in the 2Πg state lies 1.8 eV below the neutral in these calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463472
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  • 10
    Electronic Resource
    Electronic Resource
    Electron propagator theory of BO2 and BO−2 electronic structure (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 6727-6731 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electron propagator calculations on the vertical and adiabatic ionization energies of BO2− yield structural information on ground and excited states of BO2. Analytical gradient techniques for BO2 geometry optimizations and renormalized self-energies for the evaluation of vertical ionization energies are employed. The calculated adiabatic electron affinity of BO2 is 4.65 eV. Geometry optimizations and force constant calculations arrive at D∞h structures for all states. Harmonic vibrational frequencies are in reasonable agreement with experimental spectra. Adiabatic excitation energies of BO2 are inferred from the anion's adiabatic ionization energies. Potential and electric field expectation values of the Feynman–Dyson amplitudes provide a one-electron picture of how removal of an electron leads to bond length changes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465815
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