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  • 1985-1989  (3)
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Material
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Year
  • 1
    Electronic Resource
    Electronic Resource
    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
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453597
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2, and PbH4 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 762-767 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic, relativistic, and semiempirical pseudopotentials for the Pb atom have been generated to replace the chemically inert core electrons for investigating the effects of relativity and correlation on molecular properties of PbH+, PbH, PbH2, and PbH4. Spin–orbit effects are taken into account by using a quasirelativistic two-spinor pseudopotential. The relativistic bond contraction is found to be dependent on the Pb(6s) orbital participation in the Pb–H bond (Δrelre : 0.04 A(ring) for PbH+, PbH, and PbH2 and 0.07 A(ring) for PbH4). The calculated and measured values agree excellently [e.g., re (PbH)=1.839 A(ring); expt. 1.839 A(ring)]. The inert pair effect for the lead hydrides will be discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456100
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2 (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 1606-1612 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pseudopotentials are used for investigating the effects of relativity and correlation on atomic properties of Br and I, and on bond lengths and dissociation energies of the molecules HBr, HI, Br2, and I2. The pseudopotentials are adjusted to energies of Br6+ and I6+ on different levels of approximation: (i) to Hartree–Fock data for the nonrelativistic case, (ii) to Dirac–Fock data for the relativistic case, and (iii) to experimental energies for the relativistic case including correlation. At the highest level of approximation, atomic ionization energies, electron affinities, molecular dissociation energies, and bond lengths are obtained in good agreement with the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450454
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    Paper (German National Licenses)
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