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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 340-349 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new dynamical derivation of the approximation used by Thompson, Schweizer, and Chandler and by Høye and Stell for the frequency dependent polarizability of a quantum fluid with harmonically bound dipole moments; the Drude model. The derivation is the same for classical and quantum liquids—as is of course the result which agrees with that of these authors. We then refine the theory by taking account of the limited number of energy levels available, i.e., we replace the harmonic approximation by a two level approximation, for the target atom. This leads to a prefactor ω0I/ω0 in the line shift of an impurity atom in a fluid computed by Chandler, Schweitzer, and Wolynes: ω0 and ω0I being the characteristic frequencies of the fluid and impurity atoms, respectively. This factor improves the agreement between theory and experiment, especially those of Nowak and Bernstein on benzene in argon and some other liquids. We also compute the line shapes of the impurity atom by Monte Carlo simulations and obtain reasonable agreement with experimental observations.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1434-6036
    Keywords: 05.50.+9 ; 02.70.L9
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A qualitative model for solid mixtures of diatomic molecules, where one species (called CO, to be specific) carries both a dipole moment and a quadrupole moment, while the other species (calledN 2) has only a quadrupole moment, is studied by Monte Carlo methods. We use spinsS i =±1 to represent the orientations of the CO electric dipole moment, if the lattice sitei is taken by a CO molecule, whileS i =0 if the site is taken by anN 2 molecule. Assuming nearest-neighbor antiferroelectric interactions between CO molecules, and a bilinear dipole-quadrupole coupling between CO andN 2, the randomly quenchedN 2 molecules act like random fields do in the random field Ising model. In previous work it was already shown that this crude model is in very good agreement with experimental data in two dimensions (adsorbed layers), where the random fields induces a rounding of the transition. Here Monte Carlo simulations of the three-dimensional version of this model are presented and analyzed with finite size scaling concepts. As expected from the theory, a behaviour qualitatively different from the two-dimensional case is detected. The Monte Carlo data provide qualitative evidence that the random field induces crossover to an universality class with critical exponents distinct from the pure Ising model, but it is not feasible to us to study large enough systems that would allow a reliable estimation of these exponents. But the results show that dilution without dipole-quadrupole coupling has much less drastic effects on the critical behavior, and that in the presence of this coupling very small impurity concentrations do indeed change the critical behavior.
    Type of Medium: Electronic Resource
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