Date of Award

2013

Document Type

Thesis

Degree Name

Bachelors

Department

Natural Sciences

First Advisor

Shipman, Steven

Keywords

Astrochemistry, Transition State Theory, Chemistry

Area of Concentration

Chemistry

Abstract

Rate constants for four gas-phase reactions related to the formation of complex organic compounds in the interstellar medium were determined theoretically using the POLYRATE kinetics and Gaussian 09 electronic structure modeling programs. Variational transition state theory rate constants with multi-dimensional optimized tunneling corrections were determined at the M05-2X/6-311++G(d,p) level of theory, then compared to rate constants taken from the Kinetic Database for Astrochemistry (KIDA). For two of the reactions, tunneling effects were predicted to produce a sunstantial increase in the rate constant below 300 K. The primary models used in KIDA do not account for the effects of tunneling on rate constants, even though low temperature gas-phase reactions are an integral part of interstellar chemistry. Properly including these effects will be essential for developing accurate models of the chemistry occurring in the interstellar medium.

Rights

The author has granted New College of Florida the nonexclusive right to archive, make accessible, and distribute for educational purposes this work in whole or in part in all forms of media, now or hereafter known. The copyright of this work remains with the author.

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