Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    The spin-dependent force model of molecular liquids: Solution of the mean spherical approximation (MSA) (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1901-1908 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ornstein–Zernike equation is solved in the mean spherical approximation (MSA) for a model liquid with an internal degree of freedom. The spatial variation of the potential outside the hard core is given by a combination of Yukawa potentials. We compute the equations of state from analytic expressions derived in this work, and also the spin-dependent pair correlation function and its value averaged over the internal degrees of freedom. The model system displays an increase of the pressure over the hard-sphere system, and the pair correlation function that depends on the internal degrees of freedom shows a structure consistent with the effect of such degrees of freedom on interparticle interactions. The usual strengths and inconsistencies of the MSA are observed in this work. These calculations provide a starting point, other than computer simulations, for treatment of liquid models with many internal degrees of freedom, for the study of polar liquids and chemical reactions in solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456031
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Spin-dependent force model of molecular liquids. III. Orbital and spin angular momenta degrees of freedom (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7854-7860 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a formalism for molecular liquids in which the interatomic force depends upon both the internuclear separation and on internal, quantum degrees of freedom. The internal degrees of freedom are spin and orbital angular momenta, and they are eventually approximated to yield a purely classical function for the interatomic interaction. We show that the interpolative character of the classical energy function is derived from a resolution of a model Hamiltonian. The formal derivation of the potential energy function is illustrated with an explicit calculation for some nonpolar and polar systems, and with discussion for ionic systems. Our derivation emphasizes an alternative to the ever more popular three-body potential energy functions for statistical mechanics studies of liquids. We outline the path to be followed in computer simulations and analytical studies of liquids with our pairwise-additive, spin-dependent potential energy functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457653
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Label-free exchange perturbation approximation for the collision-induced dipole of He⋅⋅⋅H (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3954-3962 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A label-free exchange perturbation method is used in this work to calculate the net dipole μ(R) of interacting He and H atoms as a function of internuclear separation R. In the label-free formalism, the unperturbed Hamiltonian and perturbation terms are constructed so that each is invariant with respect to exchange of electrons between the interacting atoms; then a direct Rayleigh–Schrödinger perturbation expansion with a fully antisymmetrized set of zeroth-order wave functions yields the interaction energy and collision-induced properties. Good agreement with accurate ab initio results for the He ⋅⋅⋅ H dipole is obtained when a long-range dispersion contribution (varying as R−7) is added to the first-order overlap and exchange contributions, computed with an extended Gaussian basis. Near the van der Waals minimum and at short range the dipole vector points from the H nucleus to the He nucleus, but at long range the dipole orientation is reversed. Between R=4.0 and 8.0 a.u., the dipole decreases rapidly (with a roughly exponential R dependence) as the internuclear distance increases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450105
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    A spin-dependent force model in one dimension: connection with the classical vector spin gas (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 1332-1337 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100316a063
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Alternative derivation of perturbation expansions in the projection operator formalism (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 421-431 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The perturbation-theoretic expansions obtained from Löwdin's projection operator formalism are derived in a new way, using Kato's formulation of perturbation theory. Kato's approach provides a convenient alternative to diagrammatic techniques for obtaining eigenvalues and eigenvectors. Different normalization criteria imposable on the wave function are easily visualized in terms of the operator that yields the perturbed state vector when it acts upon the unperturbed wave function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300308
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...