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FROM NOBLE GAS DIMERS TO NUCLEIC ACID BASE PAIRS: STUDIES OF WEAK INTERMOLECULAR INTERACTIONS

by Toczylowski, Rafal R.

Abstract (Summary)
This dissertation is a collection of articles published or submitted for publication between 1999 and 2004. Each of the eight chapters, excluding the introduction, contains a work concerned with a specific weakly interacting complex or a group of complexes. The first three chapters deal with small complexes consisting of either a pair of noble gas atoms or a noble gas atom with a linear molecule. The results presented include intermolecular potential energy surfaces for the complexes as well as some spectroscopic properties and transition frequencies, obtained from rigorous dynamical calculations. The middle two chapters deal with medium size complexes consisting of simple symmetric molecules: CH 3 F-H 2 O and NH 3 -CO. Ab initio interaction energies and their components for a number of configurations have been provided and model interaction potential functions have been proposed. The last three chapters deal with nucleic acid base pairs for which the ab initio interaction energies have been decomposed for selected configurations. The rigorous electrostatic interaction energy has been used to evaluate the adequacy of some commonly used approximate models of the electrostatic interactions. The results are presented with the intent of contributing to the development of more accurate interaction potentials for nucleic acid bases than those available today.
Bibliographical Information:

Advisor:

School:Miami University

School Location:USA - Ohio

Source Type:Master's Thesis

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ISBN:

Date of Publication:01/01/2004

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