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Chemical Physics papers — page 5

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Theoretical Study of Time-Resolved Fluorescence Anisotropy from Coupled Chromophore Pairs
Calculations of time-resolved fluorescence anisotropy from a pair of chromophores coupled by an excitation transfer interaction are presented. For the purpose of investigating the effects of nuclear…
Alexander Matro, Jeffrey A. CinaNov 4, 1994
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Dimensional Perturbation Theory on the Connection Machine
A recently developed linear algebraic method for the computation of perturbation expansion coefficients to large order is applied to the problem of a hydrogenic atom in a magnetic field. We take as…
Timothy C. Germann, Dudley R. Herschbach, Bruce M. BoghosianNov 4, 1994
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Packing Transitions in Nanosized Li Clusters
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large p character of Li leads to unexpected…
Ming Wen Sung, Ryoichi Kawai, John H. WeareNov 4, 1994
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Many-Body effects and resonances in universal quantum sticking of cold atoms to surfaces
The role of shape resonances and many-body effects on universal quantum sticking of ultra cold atoms onto solid surfaces is examined analytically and computationally using an exactly solvable…
Eric R. Bittner, John C. LightNov 3, 1994
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Transferable Tight-Binding Potential for Hydrocarbons
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a…
Yang Wang, C. H. MakOct 16, 1994
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On the Mechanism of the Primary Charge Separation in Bacterial Photosynthesis
We present a detailed analysis of the mechanism of the primary charge separation process in bacterial photosynthesis using real-time path integrals. Direct computer simulations as well as an…
C. H. Mak, Reinhold EggerOct 16, 1994
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Locating transition states using double-ended classical trajectories
In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this method to 7- and…
A. Matro, D. L. Freeman, J. D. DollSep 20, 1994
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C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the smallest fullerene,…
Peter R. Taylor, Eric Bylaska, John H. Weare et al.Sep 18, 1994
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Methods for molecular dynamics with nonadiabatic transitions
We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by Pechukas can be localized in time using time…
D. F. Coker, L. XiaoAug 12, 1994
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Theoretical calculation of the water ion product KW
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for…
Gregory J. Tawa, Lawrence R. PrattAug 3, 1994
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Optical response of C60 and C70 fullerenes: Exciton and lattice fluctuation effects
Molecular exciton effects in the neutral and maximally doped C60 (C70) are considered using a tight binding model with long-range Coulomb interactions and bond disorder. By comparing calculated and…
Kikuo Harigaya, Shuji AbeJul 14, 1994
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The Construction of Double-Ended Classical Trajectories
In the present paper we describe relaxation methods for constructing double-ended classical trajectories. We illustrate our approach with an application to a model anharmonic system, the Henon-Heiles…
A. E. Cho, J. D. Doll, D. L. FreemanJul 8, 1994
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Many-body trial wave functions for atomic systems and ground states of small noble gas clusters
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``1 2-Ne") atoms. A general…
Andrei Mushinski, M. P. NightingaleJun 24, 1994
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Dynamical Fluctuating Charge Force Fields: Application to Liquid Water
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as…
Steven W. Rick, Steven J. Stuart, B. J. BerneJun 10, 1994
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Magic Numbers for Classical Lennard-Jones Cluster Heat Capacities
Heat capacity curves as functions of temperature for classical atomic clusters bound by pairwise Lennard-Jones potentials were calculated for aggregate sizes from 4 to 24 using Monte Carlo methods.…
Don D. FrantzJun 7, 1994
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Decisions, Decisions: Noise and its Effects on Integral Monte Carlo Algorithms
In the present paper we examine the effects of noise on Monte Carlo algorithms, a problem raised previously by Kennedy and Kuti (Phys. Rev. Lett. 54, 2473 (1985)). We show that the effects of…
J. D. Doll, D. L. FreemanMay 26, 1994
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Chemical Reactions of Silicon Clusters
Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that 33,…
Mushti V. Ramakrishna, Jun PanMay 17, 1994
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Quantum Annealing: A New Method for Minimizing Multidimensional Functions
Quantum annealing is a new method for finding extrema of multidimensional functions. Based on an extension of classical, simulated annealing, this approach appears robust with respect to avoiding…
A. B. Finnila, M. A. Gomez, C. Sebenik et al.Apr 5, 1994
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Ion Pair Potentials-of-Mean-Force in Water
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these…
Lawrence R. Pratt, Gerhard Hummer, Angel E. GarciaApr 1, 1994
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Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2…
Gregory J. Tawa, Lawrence R. PrattApr 1, 1994
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Li5 as a pseudorotating planar cluster
A pseudorotating state of Li5 observed in a recent EPR experiment is investigated using the local density functional method. The calculated isotropic spin population indicates that a planar…
Ryoichi Kawai, Joseph F. Tombrello, John H. WeareMar 26, 1994
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Vibrational States of the Hydrogen Isotopes on Pd(111)
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is…
Steven W. Rick, J. D. DollMar 16, 1994
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Magic Numbers of Silicon Clusters
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five…
Jun Pan, Mushti V. RamakrishnaMar 15, 1994
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The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as…
Steven W. Rick, B. J. BerneMar 15, 1994
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Density Functional Calculations On First-Row Transition Metals
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from…
Thomas V. Russo, Richard L. Martin, P. Jeffrey HayMar 10, 1994
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