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  • 1990-1994  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 87 (1994), S. 313-320 
    ISSN: 1432-2234
    Keywords: Mercury atom polarisability ; Mercury dimer ; Relativistic effects ; Pseudopotential ; MPn ; QCISD ; QCISD(T)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Hg atom electric polarisability at MP3, MP4, QCISD or QCISD(T) level using a 20 valence-electron pseudopotential and a (9s8p7d2f)/[7s6p4d2f] basis set converges and agrees with experiment. The calculated Hg2 X 1 ΣV (R) at the same level is roughly half of experiment atR e but twice as large as the experimentalC 6 at largeR.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Structural chemistry 1 (1990), S. 405-415 
    ISSN: 1572-9001
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio SCF studies were performed with Cu and F basis sets of near-Hartree-Fock (HF) limit quality to obtain accurate SCF results for the molecular ground state properties of CuF+, CuF, CuF−, CuF2, and CuF2 −, as well as for the first two low-lying excited states of CuF2. A study on the effects of electron correlation was carried out by Møller-Plesset (MP) and configuration interaction (Cl) calculations. The effect of relativity on the63Cu nuclear quadrupole coupling in CuF was determined by use of a coupled HF procedure for a first-order spin-orbital-averaged Pauli operator. At the HF level the63Cu coupling constant was found to be 35.8 MHz (in e2qQ h−1), while allowing for relativity the value was reduced to 29.1 MHz, which is in better agreement with the experimental value of 22.0 MHz. The calculated molecular properties for CuF [r e = 1.737 Å,D e=4.38 eV, ωe = 562 cm−1 (MP4);r e= 1.796 Å,D e = 3.91 eV,ω e=585 cm−1 (CISD)] were in good agreement with experiment (r e = 1.745 Å,D e = 4.43 eV,ω e=623 cm−1). The adiabatic ground-state potential curve of CuF+ avoids crossing near the equilibrium distance between the two ionic potential curves Cu+-F and Cu2+-F−. At the crossing point the Cu and F electric field gradients show a sharp discontinuity.
    Type of Medium: Electronic Resource
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