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Now showing items 1-10 of 10

#### A New Computer Approach to Atomic Electron Configuartions with Application to the Elements from Helium Through Oxygen

(University of Texas at Arlington, 1979-10)

In this paper a new, computer approach is developed for atomic and molecular dynamics. Though classical in nature, it includes all electron-electron
interactions. Experimental ionization energies are used to determine ...

#### Rapid Computation of the Energy States of Two-Electron Atoms and Ions with an Explicit Formula for the Excited States of Helium

(University of Texas at Arlington, 1985-05)

A new computational approach is
developed for the energy states of
two electron atoms and ions. The
theory incorporates a classical
interpretation of electron pairing and requires Only simple numerical
methodology ...

#### Local Atomic Temperature

(University of Texas at Arlington, 1989-10)

For the study of phase-transition by molecular dynamics, the concept of local temperature is desirable. Such a concept is defined and studied in this paper. From computer studies of tetrahedral arrangements of four atoms, ...

#### Supercomputer Simulation of Liquid Drop Formation on a Solid Surface

(University of Texas at Arlington, 1990-02)

Using a molecular dynamics type approach, we show how to simulate the formation of a liquid drop on a solid surface. Application is made to the case in which the liquid is water and the solid is graphite. The dynamical ...

#### Computer Simulation of a Dynamical Model of the Water Molecule

(University of Texas at Arlington, 1982-07)

A new computer-orlented theory for molecular dynamics is applied
to modeling the water molecule. The dynamical equations are
derived from molecular stability properties and from aspects of modern particle theory, especially ...

#### Computer Study of a Semiclassical Model of the Dynamical Water Molecule

(University of Texas at Arlington, 1993-03)

A semiclassical model of the water molecule is formulated as an
eleven-body problem. The stiff system of differential equations
is run for two billion time steps using an energy conservative
numerical method. The ...

#### Computer Studies of a Semiclassical Model of the Water Molecule

(University of Texas at Arlington, 1993)

A semiclassical model of the water molecule is formulated in
ground state as an eleven-body problem. The stiff system of
dynamical, nonlinear, ordinary differential equations is solved
numerically on a CRAY YMP ...

#### Electron Attraction as a Mechanism for the Chemical Bond of Ground State H2

(University of Texas at Arlington, 1993)

Previously, electron attraction, incorporated into classical models of the chemical bond, yielded correct bond lengths and vibrational frequencies for all the diatomic molecules through 02. In each case, maximally symmetric ...

#### A New Approach to Computer Oriented, Quasi-Quantum Mechanical Dynamics

(University of Texas at Arlington, 1979-06)

A new approach to atomic and molecular dynamics is developed which combines both quantum and classical concepts. Applications are made to the hydrogen
atom, the hydrogen ion, and the hydrogen molecule. An accurate computer ...

#### Supercomputer Simulation of Cracks and Fractures by Quasimolecular Dynamics

(University of Texas at Arlington, 1989)

The gross physical behavior of solids and liquids is the result of atomic or molecular reactions to external forces. Using molecular dynamics, we can study such reactions in the small, on the molecular level. In quasimolecular ...