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  • 11
    Electronic Resource
    Electronic Resource
    A Born–Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2902-2916 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Born–Oppenheimer approximation is introduced into the path integral expression for the canonical partition function. It is difficult to apply this to simulations. We devise a new adiabatic expression which we call the free energy Born–Oppenheimer approximation which is much easier to simulate. It is shown that this approximation deviates from the exact path-integral expression by no more than does the standard Born–Oppenheimer approximation and we apply it to the problem of an excess electron dissolved in a polarizable fluid.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465198
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  • 12
    Electronic Resource
    Electronic Resource
    Reply to Comment on: Reversible multiple time scale molecular dynamics (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2278-2279 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In response to the comment by Toxvaerd [J. Chem. Phys. 99, XXX (1993)], it is shown that two simple integrators, position Verlet and velocity Verlet, derived as introductory examples give rise to distinct trajectories. Leap-frog forms are derived for the integrators and using operator algebra the true relationship between the two trajectories are determined. The trajectories do not diverge as a function of time but mirror each other. This was not pointed out in the original paper but it is presented here in response to the comment. The simpler analysis of the Toxvaerd comment does not correctly define this relationship and incorrectly implies that the two methods generate identical trajectories.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465242
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  • 13
    Electronic Resource
    Electronic Resource
    Theory of polarizable liquid crystals: Optical birefringence (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 2213-2220 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The theory of polarizable anisotropic fluids is developed on the basis of a model fluid consisting of anisotropic Drude oscillators with embedded permanent dipoles. A matrix theory is developed. The dielectric tensor is derived and a matrix Monte Carlo method is used to calculate the optical absorption and birefringence of ordered fluids.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466200
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  • 14
    Electronic Resource
    Electronic Resource
    Theory and simulation of polar and nonpolar polarizable fluids (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 6998-7011 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The theory of polarizable fluids is developed on the basis of a model fluid consisting of anisotropic Drude oscillators with embedded permanent dipoles. A matrix Monte Carlo method is used to simulate these fluids and to compare their dielectric properties with the predictions of the mean spherical approximation (MSA) theory. Simple identities are used in conjunction with the matrix expressions to derive mean spherical approximations to the screening functions for charges and permanent multipoles in polarizable fluids. This is useful in the theory of the solvated electron.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465446
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  • 15
    Electronic Resource
    Electronic Resource
    Vibrational relaxation in simple fluids: Comparison of theory and simulation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7301-7318 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: General theoretical expressions for the dephasing and energy relaxation times of a stiff oscillator in simple fluids are derived from the GLE and a critical discussion of the dynamic processes in these systems is given. In addition new methodological aspects of stochastic and full molecular dynamics simulations are discussed. The new reversible integrator based on the Trotter factorization of the classical propagator is used to directly simulate the vibrational energy and phase relaxation of a stiff classical oscillator dissolved in a Lennard-Jones bath. We compare the "real'' relaxation from full MD simulations with that predicted by Kubo theory and by the generalized Langevin equation (GLE) with memory friction determined from the full molecular dynamics. It is found that the GLE gives very good agreement with MD for the vibrational energy relaxation, even for nonlinear oscillators far from equilibrium. The dephasing relaxation is also well approximated by the GLE.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464723
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  • 16
    Electronic Resource
    Electronic Resource
    Computer Simulation of Hydrophobic Hydration Forces on Stacked Plates at Short Range (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 2893-2899 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100009a053
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  • 17
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Study of the Dependence of Water Solvation Free Energy on Solute Curvature and Surface Area (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 2885-2892 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100009a052
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  • 18
    Electronic Resource
    Electronic Resource
    Activated rate processes: The reactive flux method for one-dimensional surface diffusion (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4037-4055 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have implemented a semiclassical dynamics simulation method to investigate the effects of finite barrier heights and nonlinear potentials on the rate of diffusion of a particle which is coupled to a frictional bath and is traveling on a one-dimensional potential energy surface. The classical reactive flux method has been modified to account for semiclassical tunneling and above-barrier reflection. A novel perturbation theory treatment of the semiclassical dynamics is developed to simulate the motion of the particle when the coupling to the frictional bath is small and the particle's motion is nearly conservative. Our simulation results support the theoretical prediction that the diffusion constant increases as friction decreases. We also find supporting evidence for an inverse isotope effect, as the diffusion constant for a classical particle can be larger than that of a corresponding quantum mechanical particle. The escape rate and the average energy of escaping particles are also found to be in good agreement with theoretical predictions. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468532
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  • 19
    Electronic Resource
    Electronic Resource
    A scaling and mapping theory for excess electrons in simple fluids (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 432-436 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple scaling argument is proposed to understand the localization of excess electrons in simple fluids and to interpolate numerical results of path integral simulations and reference interaction site—polaron theory. A mapping is found between an impenetrable object of arbitrary geometry and a spherical hard sphere. Numerical simulations of solvated electrons in atomic and diatomic solvents are used to demonstrate the validity and applicability of these scaling and mapping schemes. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469420
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  • 20
    Electronic Resource
    Electronic Resource
    The absorption spectrum of the solvated electron in fluid helium by maximum entropy inversion of imaginary time correlation functions from path integral Monte Carlo simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 9909-9918 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dipole absorption spectrum of an electron in fluid helium is calculated by the maximum entropy method (MEM) numerical inversion of quantum Monte Carlo data obtained from a path integral Monte Carlo (PIMC) simulation at 309 K at the reduced densities ρ*=0.1, 0.3, 0.5, 0.7, and 0.9. Our results agree with the RISM-polaron theory results of Nichols and Chandler [A. L. Nichols III and D. Chandler, J. Chem. Phys. 87, 6671 (1987)] and the grid wave function calculation of Coker and Berne [D. F. Coker and B. J. Berne, J. Chem. Phys. 89, 2128 (1988)]. The method generated the expected long high frequency tail and the low density zero-frequency intensity caused by high conductivity. The method has also been tested by comparing the MEM absorption spectrum to the analytical spectrum of an electron confined in a spherical cavity of fluctuating radius, a model for a solvated electron in a localized state. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467892
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