| dc.contributor.author | Mora Diez, Nelaine M. | en_US |
| dc.date.accessioned | 2014-10-21T12:33:45Z | |
| dc.date.available | 2001 | |
| dc.date.issued | 2001 | en_US |
| dc.identifier.other | AAINQ66687 | en_US |
| dc.identifier.uri | http://hdl.handle.net/10222/55815 | |
| dc.description | There are a number of critical environmental issues associated with a changing atmosphere and a great deal of research and development activity is aimed at understanding and solving some of the problems that arise from industrial development. This thesis concentrates on computational studies on systems of environmental interest, covering aspects related to the calculation of kinetic parameters and excited states. | en_US |
| dc.description | Aldehydes, known to play an important role in the pollution of the troposphere, are emitted as primary pollutants from partial oxidation of hydrocarbon fuels and arise as secondary pollutants from the oxidation of volatile organic compounds. Once in the atmosphere, aldehydes either photolyse or react further with OH radicals during the day, or with NO3 radicals during the night. High-level ab initio calculations have been performed to examine the OH and NO3 hydrogen-abstraction reactions from a series of aldehydes (XCHO, X = F, Cl, H, CH3). In addition, classical transition state theory has been applied for the calculation of the rate constants. The importance of considering the reactant complex formation in the kinetics of some of these reactions is discussed, and new theoretical predictions for kinetic data are reported. | en_US |
| dc.description | Polycyclic aromatic compounds (PACs) are of great interest to the petroleum industry since they interfere with refining operations, and federal environmental regulations have been created to reduce their emission to the atmosphere. The characterization of PACs in petroleum-related samples is extremely difficult. Theoretical semi-empirical methods have been used to study the effects of methyl and reduced-ring substitution on the excited states of naphthalene, the smallest polycyclic aromatic hydrocarbon. Regularities are found and an explanation is given for an "anomalous" behaviour. | en_US |
| dc.description | Thesis (Ph.D.)--Dalhousie University (Canada), 2001. | en_US |
| dc.language | eng | en_US |
| dc.publisher | Dalhousie University | en_US |
| dc.publisher | | en_US |
| dc.subject | Chemistry, Physical. | en_US |
| dc.subject | Physics, Atmospheric Science. | en_US |
| dc.subject | Environmental Sciences. | en_US |
| dc.title | Computational studies on topics of environmental interest: From kinetics to excited states. | en_US |
| dc.type | text | en_US |
| dc.contributor.degree | Ph.D. | en_US |
