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  • Articles  (117)
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  • 1
    Electronic Resource
    Electronic Resource
    Molecular cross correlation functions in inertial and noninertial frames of reference (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2257-2262 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of interacting molecules involve the translation and simultaneous rotation of each molecule in the ensemble. This means that the frame of reference defined by the principal molecular moments of inertia, frame (1,2,3), is a noninertial frame with respect to the laboratory frame (x, y,z). Furthermore, a rotating frame of reference (1,2,3)' can be generated from (1,2,3) a by translation for each molecule from the center of mass of the origin of (x, y,z). The equations relating velocities, accelerations, and their derivatives in one of these frames to those of another are described and then used to calculate the cross correlation functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453154
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  • 2
    Electronic Resource
    Electronic Resource
    A self-consistent theory of laboratory frame cross correlation functions (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 7257-7260 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theory is developed for laboratory frame cross correlation functions detected recently by computer simulation. It is based on the concept of itinerant oscillation as developed by Coffey et al., and for the first time provides a self-consistent analytical description of numerically observed laboratory frame time cross correlation functions in molecular matter.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453370
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular dynamics of liquid water in a circularly polarized external field (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6040-6045 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole moment of the water molecule has been subjected to an external circularly polarized field of force and the effect on the molecular dynamics evaluated through novel laboratory and moving frame cross correlation functions (ccf 's) using molecular dynamics computer simulation. The field symmetry is such as to make possible the existence in both frames off diagonal elements of the ccf 's which disappear at field off equilibrium. The laboratory frame ccf 's involve simultaneously the rotational and translational motion of the molecule and are not describable with contemporary theories of "rotational'' or "translational'' diffusion. The simulation shows laboratory frame birefringence in the orientational and rotational velocity autocorrelation functions (acf 's) in the y (or z) and x axes for a field applied in the x axis. This birefringence is linked to the appearance of ccf elements induced by the circularly polarized field, and its experimental measurement would provide indirect information on the time dependence of these ccf 's.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453476
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of water CCl4 mixtures (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4096-4101 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A computer simulation of the molecular dynamics of a mixture of water and CCl4 molecules has been carried out with site–site terms for the intermolecular potentials. These are made up of Lennard-Jones interactions for the atom–atom terms and partial charges for the electrostatics. In a subpicosecond interval of time the H bonding structure of the pure aqueous environment is disrupted by the more massive CCl4 molecules; both in a 50% and 11% n/n emulsion. In this time interval the fine emulsion of water molecules in carbon tetrachloride has not had time to separate into water and carbon tetrachloride layers as would be expected from the immiscibility of the two macroscopic liquids. Therefore, the simulation provides a means of studying in detail the dynamics of water molecules freed of hydrogen bonding in an environment of much more massive carbon tetrachloride molecules. This provides an opportunity of investigating the effect of H bonding on the atom–atom pair distribution functions and time correlation functions of the dynamical ensemble. The most pronounced effect of distributing the water molecules in this way is seen in single molecule cross correlation such as 〈v(t)ωT(0)〉 where v is the linear molecular center-of-mass velocity and ω the angular velocity of the same molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451919
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  • 5
    Electronic Resource
    Electronic Resource
    Axial and circular birefringence due to static electric and magnetic field combinations (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2328-2331 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Axial and circular birefringence are derived for a combination of static electric field strength (ES) and static magnetic flux density (BS). For ES parallel to BS in the Z axis of the laboratory frame (X, Y, Z) the refractive index measured in a chiral ensemble with unpolarized light with wave vector KZ, propagating in Z, is different for KZ parallel and antiparallel to ESZ for fixed BSZ or vice versa. The effect is c times greater in magnitude than axial birefringence due to BSZ alone and is proportional to the product BS⋅ES and to the ensemble average 〈A'1XXZZ〉, where A1 is an odd parity tensor mediating the effect of BS⋅ES on the molecular polarizability. Circular birefringence due to ES⋅BS also occurs in chiral ensembles only, but is c times smaller than axial birefringence. It is proportional to the ensemble average 〈A′2XXZZ〉, where A2 is an even parity tensor mediating the effect of ES⋅BS on the molecular Rosenfeld tensor. There are no equivalent effects due to ES alone, ES⋅ES or BS⋅BS, because they violate reversality. The ES⋅BS effects conserve reversality both in achiral and chiral ensembles, and provide information on new molecular property tensors. Their frequency dependencies provide novel molecular spectroscopies, and experimental configurations are suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459011
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of liquid and gaseous hydrogen selenide: Cross correlation functions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6399-6402 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of the phase change from compressed gas to liquid in hydrogen selenide is explored in terms of cross correlation functions. There are considerable differences in amplitude and time dependence of the cross correlation functions which are recorded at several state points from the liquid just below the boiling point to the compressed gas. Results are obtained for 108 and 500 molecules in order to investigate the effect of sample size on cross correlation functions in the laboratory frame and in the frame (1,2,3) defined by the molecular moments of inertia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455408
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of water from 10 to 1273 K (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5157-5165 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The molecular dynamics of liquid water have been simulated over a wide range of thermodynamic conditions using a five by five site–site model for the intermolecular potential recently developed by Evans. The model reproduces the pressure satisfactorily for temperatures up to 1273 K at constant density of 1 g/cm3. Within the uncertainty, the experimental pressure is also reproduced satisfactorily at the critical point. Two simulations at 773 and 1043 K have also been carried out at constant molar volume of 8.5 cm3/mol. The molecular dynamics of the sample were investigated at each state point with a range of auto- and cross-correlation functions. Some of these have been computed at constant molar volume over a 15 kbar range of pressure and 1000 K range of temperature. They suggest that diffusional dynamics in liquid water are largely determined by density. Some results at 10 (1 bar) and 77 K (1 bar) were obtained by "splat quenching'' at constant molar volume. The oxygen–oxygen pair distribution functions from these simulations have been compared with the results available from amorphous solid water at these temperatures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454670
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  • 8
    Electronic Resource
    Electronic Resource
    Group theory statistical mechanics and simulation studies of electrorheology (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 5287-5292 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100166a068
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  • 9
    Electronic Resource
    Electronic Resource
    Optical phase conjugation in nuclear magnetic resonance: laser NMR spectroscopy (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 2256-2260 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100159a030
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  • 10
    Electronic Resource
    Electronic Resource
    Laboratory-frame cross-correlation functions in molecular liquids induced by external fields (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 1639-1645 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100317a050
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