Degree Type

Dissertation

Date of Award

2012

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Theresa L. Windus

Abstract

The current document includes six chapters, which are published, accepted, or prepared for submission in various journals. Chapter 2 introduces a study on the triplet surface of O+C2H4. Chapter 3 presents a study on the singlet and triplet surfaces of O+C2H4 with a focus on biradical species. Chapter 4 continues the previous study with a more extensive study on the energetically lowest-lying singlet surface of O+C2H4. Chapters 2-4 rely on a several multireference methods to model ground and excited states and on some single-reference methods. Chapter 5 presents a multireference study on SiCH4 and butadiene with ORMAS energy, first-order nuclear derivative, and first-order nuclear derivative coupling contours, which characterize whether or not the ORMAS approximation effects correct analytical derivatives with seemingly smooth energies over a range of geometries. Chapter 6 presents the interface of NEWTON-X (a dynamics driver program) and GAMESS (an electronic structure suite) along with a dynamics study on CNH4+ that demonstrates the possible effects of the ORMAS approximation on product distributions.

DOI

https://doi.org/10.31274/etd-180810-70

Copyright Owner

Aaron Carl West

Language

en

File Format

application/pdf

File Size

255 pages

Share

COinS