The HOCO system: A computational approach

Date

2013

Authors

Xue, Bert Christopher

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Abstract

This thesis work investigates the potential energy surface and kinetic rate of the reaction OH + CO --> H + CO2 using computational chemistry. The techniques applied are the High Accuracy Extrapolation ab initio Thermochemistry (HEAT) protocol and the master equation technique in semi-classical transition state theory, which includes quantum tunneling effects. This work is the first theoretical study of the HOCO system to accurately agree with past experimental data at low temperatures, which shows that quantum tunneling is essential for some chemical reactions.

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