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  • 1
    Electronic Resource
    Electronic Resource
    The electrostatic interactions in van der Waals complexes involving aromatic molecules (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2859-2868 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The minima in the electrostatic energy, for accessible orientations, have been located for the s-tetrazine and benzene dimers and the 1:1 complexes of s-tetrazine with hydrogen chloride, water, acetylene, and benzene, and of benzene with acetylene, anthracene, and perylene. The minima give reasonably successful predictions of the structures of these van der Waals molecules, demonstrating the importance of the electrostatic interactions in these systems. The electrostatic energy was calculated using sets of distributed multipoles obtained from ab initio wave functions of the monomers. This method is contrasted with empirical point charge and central multipole models for the electrostatic energy. It is shown that the simple models for the electrostatic interactions can give qualitatively misleading results for aromatic systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452037
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  • 2
    Electronic Resource
    Electronic Resource
    X-ray film calibration: Dynamic range modification for imaging and spectroscopy (1986)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 57 (1986), S. 2198-2198 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The use of silver halide x-ray films for imaging and spectroscopy is limited by the range of intensities that can be recorded and densitometered. Using the manufacturers processing techniques can result in 102–3 range in intensity recorded over a 0–5.0 density range. By modifying the chemistry and processing times, ranges of 105–6 can be recorded in the same density range. We report on x-ray film calibration work and dynamic range improvements. Changes to the processing chemistry and the resulting changes in dynamic range and x-ray sensitivity will be discussed. Work performed under the auspices of the U. S. DOE by Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1138682
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  • 3
    Electronic Resource
    Electronic Resource
    The semiclassical propagator for spin coherent states (2000)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 41 (2000), S. 8025-8049 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: We use a continuous-time path integral to obtain the semiclassical propagator for minimal-spread spin coherent states. We pay particular attention to the "extra phase" discovered by Solari and Kochetov, and show that this correction is related to an anomaly in the fluctuation determinant. We show that, once this extra factor is included, the semiclassical propagator has the correct short time behavior to O(T2), and demonstrate its consistency under dissection of the path. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1320856
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  • 4
    Electronic Resource
    Electronic Resource
    The driven Floquet oscillator (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 312-316 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present an analytical solution for the driven Floquet oscillator equation (i.e., Hill's equation with a driving term). This equation arises, without the driving term, in the analysis of the stability of periodic solutions in nonlinear system. With the driving term, one includes the interaction with an external field. For quasiperiodic motion we find sharp resonances at the Fourier component frequencies of the Floquet oscillator and corresponding "line strengths.'' For chaotic motion there are only broadened spectral features.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449771
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  • 5
    Electronic Resource
    Electronic Resource
    Floquet theory analysis of stable and unstable motion (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 2598-2607 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Floquet theory is applied to the stability analysis of linear triatomic molecules having local Morse bonding potentials. We identify conditions for the existence of a symmetric mode and analyze its stability as a function of the energy and symmetric to antisymmetric normal mode frequency ratio. In the stable region we apply a special phase normalization to the Floquet eigenvalues that allows us to identify factors in the Floquet index with a red-shifted generalized antisymmetric mode frequency. Instabilities set in when the ratio of this frequency to the symmetric mode frequency is integer or half-integer. Analytic forms for Poincaré surfaces of section valid for the linearized theory are derived and compared with actual trajectory intersections for both stable and unstable cases. In the stable (quasiperiodic) cases, surfaces corresponding to different sections are ellipses with varying eccentricity but constant area. Hyperbolas are obtained in unstable cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448310
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  • 6
    Electronic Resource
    Electronic Resource
    D1(2B2g)→D0(2Au) fluorescence from the matrix-isolated perylene cation following laser excitation into the D5(2B3g) and D2(2B3g) electronic states (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5725-5730 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fluorescence spectra of the perylene cation, isolated in an argon matrix and pumped by direct laser excitation via the D2(2B3g)←D0(2Au) and D5(2B3g)←D0(2Au) transitions, are presented. Direct excitation into the D5 or D2 states is followed by rapid nonradiative relaxation to D1 that, in turn, relaxes radiatively. Excitation spectroscopy across the D2(2B3g)←D0(2Au) transition near 730 nm shows that site splitting plays little or no role in determining the spectral substructure in the ion spectra. Tentative assignments for ground state vibrational frequencies are made by a comparison of spectral intervals with calculated normal mode frequencies, with the strongest IR bands leading to the most intense vibronic bands. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1456027
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  • 7
    Electronic Resource
    Electronic Resource
    Adsorption of water on the NaCl(001) surface. III. Monte Carlo simulations at ambient temperatures (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6827-6833 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Adsorption of water on NaCl(001) is studied at room temperature using recently constructed intermolecular potentials. Coverages of 0.5 and 3.0 water molecules per NaCl were studied in molecular simulations. At low coverage water molecules cluster on the surface to form islands, while at higher coverage a layered structure appears. These results are in agreement with recent Fourier transform infrared spectroscopy measurements. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481257
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  • 8
    Electronic Resource
    Electronic Resource
    Linking structure and vibrational mode coupling using high-resolution infrared spectroscopy: A comparison of gauche and trans 1-chloro-2-fluoroethane (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 75-89 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The high-resolution infrared spectrum of 1-chloro-2-fluoroethane in a molecular beam was collected over the 2975–2994 cm−1 spectral region. The spectral region of 2975–2981 cm−1 contains a symmetric C–H stretching vibrational band of the gauche conformer containing the 35Cl isotope. The spectral region of 2985–2994 cm−1 contains three vibrational bands of the trans conformer. Two of the three bands are assigned as an antisymmetric C–H stretch of each of the two different chlorine isotopes. The third band is assigned as a symmetric C–H stretch of the 35Cl isotope. The gauche conformer of 1-chloro-2-fluoroethane showed doublet patterns similar to those previously observed in 1,2-difluoroethane. The model for 1,2-difluoroethane is further refined in the present work. These refinements suggest that the coupling dark state in 1,2-difluoroethane is composed of 1 quantum C–H bend, 1 quantum C–C stretch, and 12 quanta of torsion. For 1-chloro-2-fluoroethane the dark state could not be identified due to a small data set. The trans conformer of 1-chloro-2-fluoroethane showed no evidence of mode coupling in the three vibrational bands. Including 2-fluoroethanol in this series of molecules, the extent of vibrational mode coupling did not correlate with the density of states available for coupling. Therefore, density of states alone is insufficient to explain the observed trend. A correlation was observed between the degree of intramolecular interaction and vibrational mode coupling. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469447
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  • 9
    Electronic Resource
    Electronic Resource
    The motion of an inviscid drop in a bounded rotating fluid (1992)
    New York, NY : American Institute of Physics (AIP)
    Physics of Fluids 4 (1992), S. 1142-1147 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The motion of a buoyant inviscid drop rising vertically along the rotation axis of a rapidly rotating low viscosity fluid bounded above and below by rigid horizontal boundaries is considered in the case that the drop is circumscribed by a Taylor column that spans the entire fluid depth. Both the shape and steady rise speed of the drop are deduced as a function of the interfacial tension. The analysis demonstrates that the drop assumes the form of the prolate ellipsoidal figure of revolution which would arise in the absence of any relative motion in the surrounding fluid. The hydrodynamic drag on the drop follows simply from the analysis of Moore and Saffman [J. Fluid Mech. 31, 635 (1968)], who considered the equivalent motion of a rigid particle. The rise speed of a deformed inviscid drop is approximately one-half that of an identically shaped rigid particle; in particular, the rise speed of a spherical inviscid drop is 0.41 that of a rigid sphere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.858232
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  • 10
    Electronic Resource
    Electronic Resource
    First detection of an ultraviolet transition in an ionized polycyclic aromatic hydrocarbon (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 449-451 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the first measurement of a polycyclic aromatic hydrocarbon cation electronic transition in the ultraviolet spectral region. The UV excitation spectrum of the Dn–XD0 transition of the perylene cation (C20H12+) isolated in an argon matrix was pumped with tunable, coherent radiation and monitored using the vibronic bands of the D1(2B3g)→(2Au)D0 system. The two component band peaks at 244 and 250.2 nm, close to the S2(1B3u)←(1Ag)S0 transition in neutral perylene. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479323
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