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Chemical Physics papers

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A Computational Study of Thirteen-atom Ar-Kr Cluster Heat Capacities
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar13-nKrn clusters (0 <= n <= 13). The clusters were modeled classically using…
Don D. FrantzSep 27, 1996
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A Variational Approach to the Structure and Thermodynamics of Linear Polyelectrolytes with Coulomb and Screened Coulomb Interactions
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are…
B. Jönsson, C. Peterson, B. SöderbergSep 9, 1996
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Applications of the Optimized Effective Potential Method of Density Functional Theory to Atomic and Molecular Systems
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only…
T. Grabo, E. K. U. GrossAug 28, 1996
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Relation between a Screened Polyelectrolyte and a Field Theory
There exists a generic relationship between the thermodynamics of a continuous polymer with a generic self-interaction and the two-point function of an interacting field-theory. In addition, the…
Bo SoderbergAug 27, 1996
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ΔI=4 and ΔI=8 bifurcations in rotational bands of diatomic molecules
It is shown that the recently observed ΔI=4 bifurcation seen in superdeformed nuclear bands is also occurring in rotational bands of diatomic molecules. In addition, signs of a ΔI=8 bifurcation,…
Dennis Bonatsos, C. Daskaloyannis, G. A. Lalazissis et al.Aug 14, 1996
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A Dynamical Theory of Electron Transfer: Crossover from Weak to Strong Electronic Coupling
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral…
Juergen T. Stockburger, C. H. MakAug 8, 1996
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Monte Carlo Optimization of Trial Wave Functions in Quantum Mechanics and Statistical Mechanics
This review covers applications of quantum Monte Carlo methods to quantum mechanical problems in the study of electronic and atomic structure, as well as applications to statistical mechanical…
M. P. Nightingale, C. J. UmrigarAug 5, 1996
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On a Thomas-Fermi model of "hollow" atom
A Thomas-Fermi model of a spherical shell of positive charge is investigated, under various boundary conditions. The electron distribution and the ionization charge are given particular attention.
M. ApostolJul 9, 1996
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Stability and Teller's Theorem: A Thomas-Fermi Theory of Fullerenes
We study C60 with the use of Thomas-Fermi theory. A spherical shell model is invoked to treat the nuclear potential, where the nuclear and core charges are smeared out into a shell of…
Dennis P. Clougherty, Xiang ZhuJul 7, 1996
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A local anharmonic treatment of vibrations of methane
The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block…
R. Lemus, F. Perez-Bernal, A. Frank et al.Jun 25, 1996
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Charge transfer excitons in C60-dimers and polymers
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two…
K. HarigayaJun 4, 1996
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On the Stability of Endohedral Rare Gas Fullerenes
The stability of Ne@C60 and He@C60 is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty π…
Dennis P. CloughertyMay 17, 1996
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Extended Two--Particle Green's Functions and Optical Potentials for Two--Particle Scattering by Many--Body Targets
An extension of the fermionic particle--particle propagator is presented, that possesses similar algebraic properties to the single--particle Green's function. In particular, this extended…
Joachim Brand, Lorenz S. CederbaumMay 13, 1996
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Identification of Amino Acid Sequences with Good Folding Properties in an Off-Lattice Model
Folding properties of a two-dimensional toy protein model containing only two amino-acid types, hydrophobic and hydrophilic, respectively, are analyzed. An efficient Monte Carlo procedure is employed…
Anders Irbäck, Carsten Peterson, Frank PotthastMay 11, 1996
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Symmetry-adapted algebraic description of stretching and bending vibrations of ozone
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism…
F. Perez-Bernal, J. M. Arias, A. Frank et al.May 9, 1996
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Theory for the Ultrafast Structural Response of optically excited small clusters: Time-dependence of the Ionization Potential
Combining an electronic theory with molecular dynamics simulations we present results for the ultrafast structural changes in small clusters. We determine the time scale for the change from the…
H. O. Jeschke, M. E. Garcia, K. H BennemannApr 26, 1996
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Ion-Chain Dynamics in Polymer Electrolytes
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the…
L. D. Carlos, A. L. L. VideiraApr 23, 1996
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A general algebraic model for molecular vibrational spectroscopy
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the…
A. Frank, R. Lemus, R. Bijker et al.Apr 11, 1996
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A Criterion That Determines Fast Folding of Proteins: A Model Study
We consider the statistical mechanics of a full set of two-dimensional protein-like heteropolymers, whose thermodynamics is characterized by the coil-to-globular (Tθ) and the folding (Tf)…
Carlos J. Camacho, D. ThirumalaiApr 8, 1996
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Solvent mode participation in the non-radiative relaxation of the hydrated electron
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron.…
Oleg V. Prezhdo, Peter J. RosskyApr 6, 1996
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Boson-realization model for the vibrational spectra of tetrahedral molecules
An algebraic model of Boson-realization is proposed to study the vibrational spectra of a tetrahedral molecule, where ten sets of boson creation and annihilation operators are used to construct the…
Zhong-Qi Ma, Xi-Wen Hou, Mi XieApr 4, 1996
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Van der Waals clusters in the ultra-quantum limit: a Monte Carlo study
Bosonic van der Waals clusters of sizes three, four and five are studied by diffusion quantum Monte-Carlo techniques. In particular we study the unbinding transition, the ultra-quantum limit where…
M. Meierovich, A. Mushinski, M. P. NightingaleApr 1, 1996
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Motional diminishing of optical activity: a novel method for studying molecular dynamics in liquids and plastic crystals
Molecular dynamics calculations and optical spectroscopy measurements of weakly active infrared modes are reported. The results are qualitatively understood in terms of the "motional…
Michael C. Martin, Laszlo MihalyMar 31, 1996
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From Heisenberg matrix mechanics to EBK quantization: theory and first applications
Despite the seminal connection between classical multiply-periodic motion and Heisenberg matrix mechanics and the massive amount of work done on the associated problem of semiclassical (EBK)…
Wm. R. Greenberg, Abraham Klein, Ivalyo Zlatev et al.Mar 29, 1996
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On the energy spectrum of the C60-fullerene anion
It is shown that the C60-fullerene anion has a hydrogen-like spectrum.
M. ApostolMar 25, 1996
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