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  • American Institute of Physics (AIP)  (4)
  • 2020-2022
  • 1985-1989  (4)
  • 1980-1984
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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical investigations of small multiply charged cations. II. CNen+ (1≤n≤4) (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 5617-5624 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Extended MCSCF calculations of the CASSCF type have been performed for the energetically lowest-lying electronic states of CNe+, CNe2+, CNe3+, and CNe4+. Whereas the mono- and tetracations exhibit essentially repulsive potential curves, the CNe2+ dication is predicted to be a kinetically stable ion. The computed barrier to dissociation for the X 1Σ+ state of CNe2+ amounts to 1.62 eV, and for the a 3Π state a potential well of 0.80 eV depth is calculated. The CNe2+ dication is therefore predicted to be experimentally observable in the gas phase. Also the CNe3+ trication is calculated to exhibit a small minimum in its X 2Σ+ state. Bonding in these unusual cations is discussed and compared to known isoelectronic species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452538
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A Møller–Plesset study of the electron affinities of the diatomic hydrides XH (X=Li, B, Be, C, N, O) (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3224-3229 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electron affinities for LiH, BeH, BH, CH, NH, and OH are computed at the MP2, MP3, and full MP4(SDTQ) order of perturbation theory employing the basis sets 6-31G(d,p), 6-311G(d,p), 6-311++G(d,p), and 6-311++G(3df,3pd), using geometries optimized at MP2/6-31G(d,p). At the MP4(SDTQ)/6-311++G(3df,3pd)//MP2/6-31G(d,p) level including zero-point corrections, electron affinities are predicted with a maximum deviation of 0.2 eV from experiment. At the same level of theory, dissociation energies of the anions are computed to an accuracy of 0.11 eV. The energy results reported here are in most cases in better agreement with experiments than previous theoretical results. Vibrational frequencies and atomic distances are determined at the MP2/6-31G(d,p) level indicating longer bonds and lower frequencies as a consequence of electron attachment to the neutral hydrides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450832
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical investigations of small multiply charged cations. I. SiH2+ (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 2703-2706 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In excellent agreement with experiments, high levels ab initio MO calculations of the multireference CI (MRD-CI) and complete active space SCF (CASSCF) type show a deep potential well for the X 2Σ+ ground state of the diatomic SiH2+ dication with a barrier of 1.06 eV (CASSCF) and 1.07 eV (MRD-CI) for the charge separation reaction. This result, which is in distinct contrast to the findings for the valence isoelectronic CH2+ dication, is explained by the charge polarization character of the SIH2+ ground state. Also the first excited A 2Π state was found by MRD-CI to be weakly bound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450344
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  • 4
    Electronic Resource
    Electronic Resource
    The silaformyl radical HSiO and its energetically lower-lying isomer SiOH (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 4585-4587 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio investigations with a double-zeta plus polarization basis set extended by configuration interation (single and double excitations) predict that the SiOH isomer is 11 kcal/mol lower in energy than HSiO. The barrier for hydrogen rearrangement is found to be substantial and both isomers should be observed experimentally. Two structures HSiO(A) and HSiO(B) were detected for HSiO with 2A' symmetry and nearly the same energy but different geometry at the DZ+P SCF level. However, HSiO(A) is clearly favored relative to HSiO(B) at higher levels of theory and might be the only true minimum for HSiO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448715
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