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  • 1990-1994
  • 1985-1989  (7)
  • 1975-1979
  • 1987  (7)
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Materialart
Erscheinungszeitraum
  • 1990-1994
  • 1985-1989  (7)
  • 1975-1979
Jahr
Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    Ground state properties of alkali and alkaline–earth hydrides (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5338-5345 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The ground state potential energy curves of alkali (LiH to CsH) and alkaline–earth monohydrides (BeH to BaH) have been calculated. A pseudopotential formalism including a core-polarization potential has been used. For the valence correlation energy, two different methods, the local spin-density functional and the configuration interaction with single and double excitations, have been employed. Dissociation energies, bond lengths, vibrational frequencies, anharmonicity constants, and dipole moments are reported. The agreement with experimental values, where available, is very good. A discussion and a comparison with other theoretical values, at different levels of approximation, are also included.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.453653
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  • 2
    Digitale Medien
    Digitale Medien
    Relativistic pseudopotential calculations for HBr+, HBr, HBr−, HI+, HI, and HI− (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 510-513 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Valence SCF/CI calculations using nonrelativistic, relativistic, and semiempirical pseudopotentials have been carried out for the ground states of HBri and HIi (i=+1,0, −1). Autoionization of HBr− and HI− is characterized by the crossing points between the Born–Oppenheimer potential energy curves of the negative and neutral molecules. Relativistic and correlation effects are discussed for several molecular properties. Using semiempirical pseudopotentials+valence-CI, our calculated values for HX and HX+ (X=Br, I) are in good agreement with experiment. The crossing between the 1Σ+ (HX) and 2Σ+(HX−) curves is calculated to occur at 1.70 A(ring) for HBr/HBr− and 1.84 A(ring) for HI/HI−. Dissociative attachment energies for HX/HX− are compared with results from low-energy electron scattering experiments.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.453597
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  • 3
    Digitale Medien
    Digitale Medien
    Ab initio pseudopotential study of the first row transition metal monoxides and iron monohydride (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2123-2131 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Spectroscopic constants for the ground states of the first row transition metal monoxides and iron monohydride have been determined from SCF and CI(SD) calculations using energy-adjusted ab initio pseudopotentials representing the Ne-like X(Z−10)+ cores of the transition metals. For iron monoxide and iron monohydride excited states have also been investigated and electron affinities have been determined.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.452110
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  • 4
    Digitale Medien
    Digitale Medien
    Energy-adjusted ab initio pseudopotentials for the first row transition elements (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 866-872 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Nonrelativistic and quasirelativistic ab-initio pseudopotentials representing the Ne-like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]-GTO valence basis sets for use in molecular calculations have been generated. Excitation and ionization energies of the low lying states of Sc through Zn from numerical HF- as well as SCF- and CI(SD)-pseudopotential calculations using the derived basis sets differ by less than 0.1 eV from corresponding all-electron results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.452288
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  • 5
    Digitale Medien
    Digitale Medien
    Comparison of ab initio and semiempirical pseudopotentials for Ca in calculations for CaO (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 6348-6351 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Two recently reported pseudopotentials, an ab initio and a semiempirical one, both simulating the Ar-like core of the Ca atom, are compared in calculations for CaO. While the former pseudopotential leads to a collapse of the molecule in the X 1Σ+ ground state, such a collapse does not occur with the latter one. The reasons for this discrepancy are discussed and are attributed mainly to differences in the treatment of the higher l components of the pseudopotentials.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.452420
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  • 6
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 193-198 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.15 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Having studied free silver clusters by quantum chemical calculations we now present a method to take into account the influence of a silver halide surface on adsorbed silver clusters. The model for the surface will be a silver halide cluster as frozen crystal section. The interactions are discussed in detail; a new bromide pseudopotential may be of special interest. Results with this method will be given in subsequent papers.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01384605
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  • 7
    Digitale Medien
    Digitale Medien
    Quantum chemical investigations of the latent image formation (1987)
    Springer
    The European physical journal 6 (1987), S. 287-292 
    Details
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The adsorption of Ag+ and Ag on a (100) AgBr surface is investigated. Interstitial subsurface sites and incomplete surfaces (with ledges and kinks) are also considered. Equilibrium geometries, adsorption energies and ionization potentials have been calculated. Migration of neutral Ag on the surface and crystal growth of AgBr are discussed, and a comparison with other theoretical results is given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01436676
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