Browsing Department of Mathematics by Subject "Ground state"
Now showing items 1-14 of 14
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Accurate Quasi-Quantum Mechanical Numerical Methodology
(University of Texas at ArlingtonDepartment of MathematicsDepartment of Mathematics, 1990-10)**Please note that the full text is embargoed** ABSTRACT: A quasi-quantum mechanical method in which energy is determined by quantum mechanics and motion by Newtonian mechanics is studied by combining it with numerical ... -
Computer Experiments for Molecular Motions and Chemical Bonding
(University of Texas at ArlingtonDepartment of Mathematics, 1995-12)**Please note that the full text is embargoed** ABSTRACT: It is shown how to simulate first the ground state molecule H. The correct bond length, period, and electron cloud result. The method is then extended to ground ... -
Computer Modelling of a Dynamical Water Molecule
(University of Texas at ArlingtonDepartment of Mathematics, 1995)**Please note that the full text is embargoed** ABSTRACT: A model of a ground state water molecule is formulated dynamically and studied by computer simulations. The enigmatic 104.5° bond angle is approximated by introducing ... -
Computer Studies of a Semiclassical Model of the Water Molecule
(University of Texas at ArlingtonDepartment of Mathematics, 1993)**Please note that the full text is embargoed** ABSTRACT: 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 ... -
Dynamical Generation of Electron Motions in Ground State H2+, in Ground State H2, and in the First Excited State of H2
(University of Texas at ArlingtonDepartment of Mathematics, 1996)**Please note that the full text is embargoed** ABSTRACT: Using the recent formulation of Gell-Mann and Hartle for approximating quantum dynamical phenomena by means of classical equations, we simulate electron motions in ... -
Dynamical Simulation of the Simplest Hydrides
(University of Texas at ArlingtonDepartment of Mathematics, 1996)**Please note that the full text is embargoed** ABSTRACT: In agreement with recent results of Gell-Mann and Hartle, we approximate electron motions in ground state Li7H1 and Li7H2 using an energy conserving numerical method ... -
Electron Attraction as a Mechanism for the Chemical Bond of Ground State H2
(University of Texas at ArlingtonDepartment of Mathematics, 1993)**Please note that the full text is embargoed** ABSTRACT: Previously, electron attraction, incorporated into classical models of the chemical bond, yielded correct bond lengths and vibrational frequencies for all the ... -
A New Method for Approximating Quantum Dynamical Phenomena Over Short (and Sometimes Long) Time Periods
(University of Texas at ArlingtonDepartment of Mathematics, 1995)**Please note that the full text is embargoed** ABSTRACT: Approximate electron and proton motions are simulated for short time periods for using a special case of the quantum mechanical Ehrenfest equations. Attention is ... -
A New Model of the Molecular Bond
(University of Texas at ArlingtonDepartment of Mathematics, 1991)**Please note that the full text is embargoed** ABSTRACT: It is assumed, on the basis of recent supercomputer calculations, that electrons attract, rather than repel. The consequences are explored by means of three dimensional, ... -
On a New Mathematical Model of the Molecular Bond
(University of Texas at ArlingtonDepartment of Mathematics, 2001-05)**Please note that the full text is embargoed** ABSTRACT: Using a new model of the molecular bond, we produce a set of initial conditions for the ground state H2 molecule which yield, over one complete period, bond length ... -
On the Error in Quasi-Quantum Mechanical Calculations
(University of Texas at ArlingtonDepartment of Mathematics, 1990-06)**Please note that the full text is embargoed** ABSTRACT: A numerical simulation of the vibration of a ground state H2 molecule is made from a quasi-quantum mechanical point of view, that is, energy has been determined ... -
A Particle Model of Ground State H2
(University of Texas at ArlingtonDepartment of Mathematics, 1990-06)**Please note that the full text is embargoed** ABSTRACT: A particle model is developed for the ground state H2 molecule. Interparticle forces are formulated which are noncoulombic, but nearly coulombic. The vibration ... -
A Semiclassical, Dynamical Model of Methane
(University of Texas at ArlingtonDepartment of Mathematics, 1993)**Please note that the full text is embargoed** ABSTRACT: In this paper we present a semiclassical, dynamical model of the ground state methane molecule. The resulting 13-body problem is solved numerically using energy ... -
A Semiclassical, Dynamical Model of the Water Molecule
(University of Texas at ArlingtonDepartment of Mathematics, 1995)**Please note that the full text is embargoed** ABSTRACT: A model of the ground state water molecule is formulated dynamically and studied by computer simulations. Excellent approximations of NMR determined bond angles and ...