Related papers: Gaussian-Charge Polarizable Interaction Potential …
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
It is shown that the interaction potentials for argon, krypton, xenon, carbon dioxide, ammonia, water, n-pentane, n-octane, 1-propanol, suggested in [1] cannot describe experimental second density virial coefficient data within their…
It is shown that the potential of Keesom which depends on temperature cannot be used for calculate the second virial coefficient of polar molecules and the formulae for second virial coefficient of [2] have no molecular statistical…
In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
We study the interaction between a neutral atom or molecule and a conductor-patched dielectric surface. We model this system by a perfectly reflecting disc lying atop of a non-dispersive dielectric half-space, both interacting with the…
A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
We report a combined experimental and theoretical study of collision-induced dipolar relaxation in a cold spin-polarized gas of atomic nitrogen (N). We use buffer gas cooling to create trapped samples of 14N and 15N atoms with densities…
The physical properties of a classical many-particle system with interactions given by a repulsive Gaussian pair potential are extended to arbitrarily high Euclidean dimensions. The goals of this paper are to characterize the behavior of…
We calculate pair potential curves for interacting Rydberg atoms in a constant electric field and use them to determine the effective $C_3$ dipole-dipole and $C_6$ van der Waals coefficients. We compare the $C_3$ and $C_6$ with experiments…
We consider dilute gases of dipolar bosons or fermions in the high-temperature limit in a spherically symmetric harmonic trapping potential. We examine the system using a virial expansion up to second order in the fugacity. Using the Born…
We present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration interaction procedure were used to perform…
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable…
We present an improved version of the Stillinger--David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is…
A molecular model for carbon dioxide is assessed regarding vapor-liquid equilibrium properties. Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
The second virial coefficient and the second acoustic virial coefficient for helium-4 and helium-3 are computed for a wide range of temperatures (0.5 - 1000K) using a highly accurate nonrelativistic interaction potential [M. Przybytek et…
The general formula for the interaction potential between two point electric charges which contains the lowest order corrections to the vacuum polarization is derived and investigated. Analytical derivation of this formula is based on the…
We study a quasi two dimensional dipolar gas at finite, but ultralow temperatures using the classical field approximation. The method, already used for a contact interacting gas, is extended here to samples with a weakly interacting…