High level thermochemical and spectroscopic computations for molecules relevant to combustion and the atmosphere

"Computational thermochemistry can be a complicated multistep process, but in recent years has become an equal partner with experiment. Many important molecules in combustion systems or in the atmosphere (such as short-lived radicals) are difficult to study experimentally. Predicting highly accurate thermochemistry is a key aspect in understanding these species. In this project, computational thermochemistry was developed into an automated streamlined procedure and then used to understand the methyl and ethyl peroxy families of radicals. This effort involved optimizing a standard workflow for computational thermochemistry. Computational thermochemistry generally requires numerous individual calculations whose cost and scalings vary widely. Conducting such tedious procedures manually can easily introduce errors. Here, a multifunctional code called EXATHERM was developed. A first generation with fixed procedures was implemented as a proof of principle and then a second generation that is more flexible was implemented via the module formalism of Python"--Abstract, page iv.

Name thesis:degree_name

Ph. D. in Chemistry

Grantor

Missouri University of Science and Technology

Author dc:creator

• Welch, Bradley K.

• Chemistry
• Physical Chemistry

Repository record dc:identifier

https://scholarsmine.mst.edu/doctoral_dissertations/2814

OAI identifier oai:identifier

oai:scholarsmine.mst.edu:doctoral_dissertations-3819