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  • 1
    Electronic Resource
    Electronic Resource
    Intermolecular potential for thermal H2O–He collisions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1401-1407 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree–Fock with damped dispersion (HFD) model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbtion theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare with available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50%, at least for the larger, more important rates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455139
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9933-9936 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equilibrium positions on the Li+–PEO and on the Cu++–PEO ground state potential energy surfaces have been determined by ab initio molecular dynamics. Our results confirm the previously proposed jump mechanism for ion diffusion in polymer electrolytes. The energy barriers for Li+ and Cu++ ionic diffusion along the PEO chain have been estimated. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476432
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Effect of the potential well on low temperature pressure broadening in CO–He (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 1333-1335 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Previously reported low temperature pressure broadening calculations for CO–He interacting via an SCF-CI potential are compared with new calculations in which the attractive part of the potential is (1) reduced by half and (2) eliminated entirely. Results demonstrate that the attractive well is responsible for low temperature enhancement of pressure broadening cross sections and suggest that agreement with recent experimental values at 4 K can be obtained by a modest reduction, probably within the expected uncertainty, in the attractive part of the SCF-CI potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451220
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    Paper (German National Licenses)
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