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  • 1
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 123-141 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Spin-orbit operator ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114537
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  • 2
    Digitale Medien
    Digitale Medien
    Quantum Monte Carlo study of Be2 and group 12 dimers M2 (M = Zn, Cd, Hg) (1998)
    Springer
    Theoretical chemistry accounts 99 (1998), S. 231-240 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Quantum Monte Carlo ; Relativistic pseudopotentials ; Static dipole polarizabilities ; van␣der␣Waals molecules ; Fixed-node approximation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Pure diffusion quantum Monte Carlo calculations have been carried out for Be2 and the weakly bound group 12 dimers Zn2, Cd2 and Hg2. We have applied relativistic energy-consistent large-core pseudopotentials and corresponding core-polarization potentials for the group 12 atoms. The derived spectroscopic constants (Re,␣De, ωe for Zn2 and Cd2 (Zn2: 3.88 ± 0.05 , 0.024 ± 0.007 eV, 25±2 cm−1; Cd2: 4.05 ± 0.03 , 0.031 ± 0.005 eV, 21±1 cm−1) are in good agreement with corresponding coupled-cluster results (Zn2: 4.11 , 0.022 eV, 21 cm−1; Cd2: 4.23 , 0.029 eV, 18 cm−1) and available experimental data (Zn2: 0.034 eV, 26 cm−1; Cd2: 0.039 eV, 23 cm−1). A comparison with previous results for the heavier homologue Hg2 is made. Using a multi-reference trial wavefunction for Be2 we achieved a sufficiently accurate description of the nodes of the wavefunction to obtain a bonding interaction within the␣fixed-node approximation. The applicability of this approach has been justified in pseudopotential and all-electron calculations. Covalent bonding contributions which appear in addition to pure van der Waals interactions for these molecules are analysed in terms of local occupation number operators and the associated interatomic charge fluctuations. Static dipole polarizabilities for group 12 atoms and dimers are calculated using a differential quantum Monte Carlo method for finite external electric fields. We have extended this method to pseudopotential calculations by taking into account the electric field dependence of the localized pseudopotentials. Within the statistical uncertainties our results agree with those from coupled-cluster calculations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050331
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