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  • 1
    Electronic Resource
    Electronic Resource
    Infrared spectra of diatomic polar molecules in rare-gas liquids. I. Spectral theory (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3435-3442 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical model for the infrared (0–1) band of dilute solutions of diatomic polar molecules in nonpolar rare-gas liquids is presented. The model is based on decomposition of the rotational motion of the diatomic molecule into two limiting cases, according to the Bratos model: quasifree rotation and rotational diffusion. Contribution to the infrared absorption coefficient due to quasifree rotation is analyzed within a non-Markovian formalism using a stochastic directing intermolecular field (DIF) model to describe the diatomic molecule–solvent interaction. The P and R branches appear as a consequence of the quasifree contribution, which is also important in the Q-branch region. The contribution due to rotational diffusion is calculated making use of the Debye model and is mainly significant in the Q-branch region.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456918
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  • 2
    Electronic Resource
    Electronic Resource
    Infrared spectra of diatomic polar molecules in rare-gas liquids. II. Application to the HCl in Ar, Kr, and Xe solutions (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3443-3449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In paper I (the preceding paper), a spectral theory describing the near infrared fundamental band spectra of diatomic polar molecules impurities in nonpolar solvents has been developed in terms of a reduced set of parameters. In this paper, this spectral theory is applied to HCl in Ar, Kr, and Xe liquid solutions. The parameters obtained by fitting the experimental and calculated profiles are in good agreement with those calculated using several microscopic theories.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456872
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  • 3
    Electronic Resource
    Electronic Resource
    A quasiharmonic model calculation for two non-Markovian far-infrared spectra of diatomic polar molecules in a rare-gas liquid. I. Spectral theory (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4597-4606 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model consisting in a quantum rigid rotor interacting with a quasiharmonic medium is presented to obtain the far-infrared spectra of diatomic polar molecules dissolved in rare-gas liquids. The absorption coefficient is calculated within the framework of two non-Markovian approaches called TTOC (total time ordered cumulants) and PTOC (partial time ordered cumulants). Both non-Markovian spectra contain the same correlation functions of the diatomic–medium interaction, which is expressed in terms of a Legendre polynomial series truncated up to second order. These correlation functions are calculated in paper II. The absorption cofficients appear as a sum of two spectral contributions. The first one, called secular contribution, is given as a juxtaposition of basic resonances, different in each of two non-Markovian approaches, associated to the absorption lines j→j+1. The second one, called interference contribution, takes into account the existence of a overlapping line effect. The contributions to the absorption coefficients from the P1 and P2 Legendre polynomials of the interaction are explicitly reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452778
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  • 4
    Electronic Resource
    Electronic Resource
    A quasiharmonic model calculation for two non-Markovian far-infrared spectra of diatomic polar molecules in a rare-gas liquid. II. Correlation functions of the interaction and spectral application to a HCl–Ar solution (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4607-4616 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In paper I, the theoretical TTOC and PTOC far-infrared absorption coefficients of diatomic polar molecules in rare-gas liquid have been expressed in terms of correlation functions of the Hamiltonian which describes the diatomic–medium interaction. In this paper these correlation functions are derived using a harmonic model for the liquid structure which takes into account some peculiarities such as dynamical behavior and geometrical arrangement of atoms in the liquid. The correlation functions and the different spectral contributions which appear in the spectral theory of paper I are numerically analyzed for a HCl–Ar solution. Comparison between theoretical and experimental spectra shows that the best agreement is obtained with the PTOC approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452735
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  • 5
    Electronic Resource
    Electronic Resource
    Far-infrared spectra of HCl in dense Ar and time-dependent anisotropic potential autocorrelation functions. A molecular dynamics study (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 252-261 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In many spectral theories, the knowledge of the time autocorrelation functions associated with the solute–solvent intermolecular anisotropic potential is a necessary step to obtain the far-infrared (FIR) spectra of small polar diatomic molecules dissolved in a nonpolar solvent. Within the pairwise additive approximation, we have obtained these functions from a molecular dynamics simulation for HCl in fluid Ar (between 100 and 480 amagat) at T=162.5 K. The simulated correlation functions are tested in the calculation of the pure far-infrared spectrum, appropriately described by a theory incorporating memory effects, line mixing effects, and the influence of any anisotropy order on the diatom–atom intermolecular potential. The comparison between the theoretical and experimental spectra allow us to obtain some conclusions about the relative importance of the first and second order anisotropic interaction correlations on the FIR spectra of HCl in dense Ar.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466994
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  • 6
    Electronic Resource
    Electronic Resource
    Many-body components in the integrated far-infrared absorption coefficient of diatomic molecules in spherical solvents (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4844-4851 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present a quantitative study of the static cancellation effects between two- and three-body components of the total integrated absorption coefficient in the far-infrared spectra of several systems (diluted solutions of diatomic molecules in spherical solvents) with important electric multipolar induced contributions to absorption. This static cancellation decreases with an increasing order of the multipolar induced mechanism. Even more, for hexadecapole-induced dipole contributions, cancellation transforms into enhancement for all the systems considered (CO–Ar, N2–Ar, and N2–Xe at different densities and temperatures). These results are obtained first by computer simulations and second by means of the knowledge of the static structure of the fluid, that is two- and three-body static distribution functions. From both procedures results are similar. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474847
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  • 7
    Electronic Resource
    Electronic Resource
    Far-infrared permanent and induced dipole absorption of diatomic molecules in rare-gas fluids. I. Spectral theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9161-9174 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a spectral theory for the far-infrared absorption spectrum of a very diluted solution of diatomic molecules in a rare-gas fluid, that includes permanent and induced contributions. The absorption coefficient is given as the convolution of a translational spectrum and a rotational spectrum. The former is described in terms of time correlation functions associated to the induced dipole moment. The latter is discussed on the basis of a model consisting of a quantum rigid rotor interacting with a thermal bath, making use of time correlation functions associated to the different anisotropic orders of the solute–solvent intermolecular potential. Non-Markovian and line mixing effects are taken into account. Explicit expressions for the five leading contributions of the induced dipole moment are given. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470027
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  • 8
    Electronic Resource
    Electronic Resource
    Far-infrared permanent and induced dipole absorption of diatomic molecules in rare-gas fluids. II. Application to the CO–Ar system (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9175-9186 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The general theory of far-infrared absorption of diatomic molecules in rare-gas fluids reported in Paper I is applied to the case of the CO–Ar system. The experimental absorption profiles of CO in Ar at three different densities (low-density gas, high-density gas, and liquid) are theoretically reproduced by considering the permanent dipole contribution and the four leading electrostatic multipole-induced dipole contributions. From these results an estimation of the quadrupole, ||aitch-theta||, octupole, ||Ω||, and hexadecapole, ||Φ||, moments of CO is given. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470028
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  • 9
    Electronic Resource
    Electronic Resource
    Irreversible Carnot cycle under per-unit-time efficiency optimization (1998)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 73 (1998), S. 853-855 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A Carnot-like irreversible power cycle is analyzed under maximum per-unit-time efficiency conditions. The model includes finite-rate heat transfers between the working fluid and the external heat reservoirs, heat leak between heat reservoirs, and internal dissipations of the working fluid. We present the results for the optimum distribution of the external and internal thermal heat conductances and the optimum area allocation ratio in terms of a dimensionless price parameter, the engine temperature ratio, and the internal irreversibility factor. The calculated optimized efficiencies agree with observed values for real power plants. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.122023
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  • 10
    Electronic Resource
    Electronic Resource
    Optimum performance of a regenerative Brayton thermal cycle (1997)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 82 (1997), S. 2735-2741 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The optimum performance of a regenerative Brayton cycle was analyzed. The model includes external and internal irreversibilities coming from four main sources: coupling to external heat reservoirs, turbine and compressor nonisentropic processes, pressure losses in the heater and the cooler, and the regenerator. In terms of the parameters accounting for each type of irreversibility, explicit numerical results are presented for the maximum efficiency, maximum power output, efficiency at maximum power output, power output at maximum efficiency, as well as for the pressure ratios required for maximum efficiency and maximum power. This analysis could provide a general theoretical tool for the optimal design and operation of real regenerative gas turbine power plants. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.366104
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