Ab initio calculations using bond polarization functions

Author

Robert A. Paysen

Date of Award

3-1983

Degree Type

Dissertation

Degree Name

Doctor of Philosophy

Major

Chemistry

Major Professor

John E. Bloor

Abstract

Ab initio calculations have been performed using basis sets both with and without polarization functions to test the utility of employing bond polarization functions to augment a double zeta basis set. Several one-electron properties were calculated and these results compared to known experimental values. Two series of polar molecules were used, a set of small carbonyl and thiocarbonyl structures and a series of nitro compounds. Better agreement was obtained for several of the properties calculated, using the basis set including bond polarization functions than with the other basis sets. It appears that a proper test of a proposed basis sets must involve testing the various regions of the electron density through the one-electron properties.

Recommended Citation

Paysen, Robert A., "Ab initio calculations using bond polarization functions. " PhD diss., University of Tennessee, 1983.
https://trace.tennessee.edu/utk_graddiss/13117