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  • 1985-1989  (6)
  • 1
    Electronic Resource
    Electronic Resource
    The correlation effect on the electron affinity of SF6 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1470-1471 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454221
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical study of geometries and dipole moments of AsX3 and SbX3 (X=F, Cl, Br, and I) molecules (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4452-4453 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454783
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    On the electron affinities of hexafluorides CrF6, MoF6, and WF6 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4193-4198 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The adiabatic electron affinities (EAs) of MF6 and MF−6 (M=Cr, Mo, and W) are calculated in a configuration interaction (CI) calculation using a model potential method. The calculated EA of 3.85 eV for WF6 agrees well with the observed values. The difference (1.52 eV) between the calculated EA of MoF6 and that of WF6 shows also a very good agreement with the experimental ones. CrF6 has a very high EA of 8.24 eV. The CrF−6 anion has positive EA and the CrF2−6 dianion is thus most stable in the CrFq−6 (q=0, 1, and 2) sequence, while WF−6 does not have a positive EA. The EAs of MF6 calculated by CI calculations are smaller than those by SCF calculations. This negative correlation effect on the AEs is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455690
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study on electronic structures of AuF6 and its anions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7363-7366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: SCF–MO and CI calculations are carried out for AuFq−6 (q=0, 1, 2, and 3) using a model potential method in which the major relativistic effects are incorporated. The calculated electron affinity of AuF6 is 9.56 eV, which is very close to Bartlett's estimation of 10±0.5 eV. The calculated values for the equilibrium Au–F distance and the totally symmetric vibrational frequency of AuF−6 agree well with experimental ones. The AuF−6 anion has the lowest minimum energy in the AuFq−6 (q=0, 1, 2, and 3) sequence, and the AuF3−6 anion is higher in energy by ∼4 eV than AuF−6 and AuF2−6 at their equilibrium positions. The effects of adding a d-type polarization function on F and an f-type polarization function on Au are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455267
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical study of the electron affinities of MF6 and MF−6 (M=Cr, Mo, and W) using a model potential method (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2885-2892 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electronic structures of MF6, MF−6, and MF2−6 (M=Cr, Mo, and W) were calculated using a model potential method in the Hartree–Fock–Roothaan scheme. Major relativistic effects were taken into account for the calculations on MoFq6 and WFq6 (q=0, −1, and −2). It is shown that the calculated electron affinities (EAs) are extremely high for all the MF6 molecules, and that the CrF−6 and MoF−6 anions also have positive EAs, whereas the WF−6 anion has a slightly negative EA. The behaviors of the EAs are interpreted with reference to the electronic structures of the MFq6 systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453076
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  • 6
    Electronic Resource
    Electronic Resource
    Applications of the model potential method to transition metal compounds (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 719-727 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Model potential parameters and basis sets, presented previously for the transition metal atoms Sc through Hg, are tested in calculations of the transition metal compounds (CuF, CuCl, Cu2, TiCl4, ZrCl4, CoF63-, CoF62-, AgH, AuH, CrF6, ScO, ZrO, Cr2, Mo2). Calculated values of the bond distances, vibrational frequencies, and some transition energies (for Cu2 and CoF62-) are compared with those given by all-electron calculations with basis sets of high quality. Singlet-triplet splittings in Cu2 and correlation energies in CrF6n- (n = 0, 1, and 2) are also examined. The satisfactory results obtained by these calculations strongly support the contention that the model potential method is a reliable and economical alternative to the ab initio Hartree-Fock-Roothaan method.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540090703
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    Paper (German National Licenses)
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