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  • 1
    Electronic Resource
    Electronic Resource
    Estimation of the quadrupole and hexadecapole moments of N2 from the far-infrared spectrum of a N2–Xe gaseous mixture (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5218-5223 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A previously reported quantum spectral theory for evaluating the far-infrared absorption spectrum of diatomic molecules in rare-gas fluids [J. Chem. Phys. 103, 9161 (1995)] is applied to the case of a N2–Xe gaseous mixture at room temperature and a very low concentration of N2 (0.85%). The theoretical line shape is built by considering the two leading electric multipolar induced contributions. From comparison between theoretical and experimental spectra an estimation of the quadrupole and hexadecapole moments of N2 is given. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478417
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  • 2
    Electronic Resource
    Electronic Resource
    Fluctuations in an equilibrium hard-disk fluid: Explicit size effects (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4635-4641 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Explicit size corrections in the calculation of the fluctuations in the number of particles in a finite subvolume of a hard-disk fluid composed of a fixed number of particles are considered. The size corrections are obtained on the basis of a Taylor series expansion of the pair distribution function of the N-particle system in powers of 1/N. Analytical density dependent expressions are obtained at low density. These expressions show that not only explicit size effects (due to consideration of a fixed number of particles) but also edge effects that result from considering a finite subvolume must be taken into account. A general density dependence study is also reported by relating the relative fluctuation in the number of particles to the equation of state. Numerical results for the Henderson equation of state are obtained. These theoretical results are compared with Monte Carlo computer simulation results. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474824
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  • 3
    Electronic Resource
    Electronic Resource
    Fluctuations in a small hard-disk system: Implicit finite size effects (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 9821-9824 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The influence of implicit finite size effects on the fluctuation in the number of particles in a subvolume is studied for a small system of hard disks with a fixed number of particles. The implicit (or anomalous) finite size effects—that arise from the use of periodic boundary conditions—are taken into account by including the periodicity of the total system into a model pair correlation function. Two pair correlation functions are considered; the accurate Percus–Yevick result and an approximation proposed by Baus and Colot that yields an excellent isothermal compressibility. Although very good agreement with canonical ensemble Monte Carlo results is obtained in both cases, it appears that the theoretical expression obtained for the fluctuation in the number of particles is rather sensitive to the thermodynamic and structural information conveyed by the pair correlation function. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478035
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  • 4
    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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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    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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  • 9
    Electronic Resource
    Electronic Resource
    Vibration-rotation spectra of HCl in rare-gas liquid mixtures: Molecular dynamics simulations of Q-branch absorption (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5058-5065 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New experimental results are presented on the fundamental IR band shape of HCl dissolved in neat liquid Ar and Ar doped with Kr and Xe. A strong enhancement of the absorption in the range of a central Q-branch is observed in the spectra of doped solutions. Semiclassical molecular dynamics simulations of the spectral band profile are carried out using (12-6) Lennard-Jones site–site interaction potentials. The parameters of these model potentials were deduced by fitting the available anisotropic interaction surfaces, accurately describing the structure of binary rare-gas-HCl van der Waals complexes. Simulations realistically reproduce the observed triplet band structure and its evolution with changing thermodynamic conditions. The analysis of the influence of anisotropic interactions on the orientational dynamics of solutes and orientation-dependent radial distribution functions reveals the mechanisms that contribute to appearance of the Q-branches. It is shown that long-living solute-solvent spatial correlations present in liquid solutions retain to some extent the properties of van der Waals complexes. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1454994
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  • 10
    Electronic Resource
    Electronic Resource
    Erratum: Far-infrared spectra of diatomic polar molecules in simple liquids: Accounting for the anisotropic interaction [J. Chem. Phys. 97, 5323 (1992)] (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2281-2281 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466233
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