Date of Award

7-1-1985

Degree Type

Dissertation

Degree Name

Ph.D.

Department

Department of Chemistry

First Advisor

Dr. G. Scott Owen

Abstract

Molecular mechanics calculations are force field calculations which treat a molecule as a collection of particles held together by simple harmonic forces. MM2P1 is a research and teaching tool used to investigate: 1. molecular conformations 2. thermodynamic properties 3. vibrational spectra 4. crystal packing arrangements The harmonic forces are described in terms of potential energy functions which are summed to give the overall molecular potential energy, E, of the molecule which is defined by the Westheimer Equation: E = Eg + E b + E^ + Enb where E$ is the energy of bond deformation, Eb is the energy of bending, Ey is the torsional energy, and Enb is the energy of non-bonded interactions. Molecular mechanics is an attempt to formulate as reliable a recipe, as possible, for reproaching the potential energy surface for the movement of atoms within a molecule. MM2P1 is a molecular mechanics computer program that runs on the IBM 370/158 minicomputer and now has been revised to accomodate the IBM microcomputer. INTERFACE OF A GRAPHICS TABLE/4662 DIGITAL PLOTTER TO AN APPLE II PLUS MICROCOMPUTER Software support was created for the APPLE Graphics Tablet and the 4662 Digital Plotter after they were both interfaced to an APPLE LI microcomputer. The purpose of this project was to provide a means of capturing data (in the x-y format) from the graphics tablet to the microcomputer with the option of sending this data to the plotter. This digitization is different from the manufacturer's software package in that a spectral band is plotted from the inputted data. These points are stored for further manipulation. TRANSLATION OF RESOLVE (A COMPUTER PROGRAM) FROM FORTRAN IV TO APPLE PASCAL A method of resolving overlapping electronic bands is transcribed from the high-level language FORTRAN to the high-level language PASCAL. Pascal is a more structured language and it permits the detail and structure of a program solution to be expressed in terms of the information to be processed and the actions to be performed. With this differential method, the spectral bands are assumed to be Gaussian shaped. Also, the method provides information of the individual component peak positions, band heights and band widths.

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