Chemical Physics papers

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…

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…

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…

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…

It is shown that the recently observed I=4 bifurcation seen in superdeformed nuclear bands is also occurring in rotational bands of diatomic molecules. In addition, signs of a I=8…

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…

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…

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.

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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)…

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.…

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…

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…

Molecular dynamics calculations and optical spectroscopy measurements of weakly active infrared modes are reported. The results are qualitatively understood in terms of the "motional diminishing" of…

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)…

It is shown that the C60-fullerene anion has a hydrogen-like spectrum.