Estudio teórico de las transiciones fotofísicas entre estados singlete y triplete del contaminante atmosférico peróxido de cloro

The present work emerged as the need to understand the photophysical and photochemical processes of chlorine peroxide, since this participates in the destruction of the ozone layer. For this, a chemical-quantum study was carried out that will give details of the participation of chlorine peroxide in the atmosphere. In the first stage of the work, a process of evaluation of chemical-quantum methods was carried out for our system, finding the high flexibility and sensitivity that the molecule presented in the use of methods like RASSCF. In addition, only sets from cc-pVQZ generate values similar to values that are reported in the literature. In the second section, we confirm the reported isomers of chlorine peroxide, confirming that the ClClO2 isomer is the most abundant at 215 K. After this, vertical spectra were performed, finding the participation of the ClClO2 and ClOClO isomer in the Visible range of the spectrum and it is also observed how the excited states of the isomers correspond to dissociative states of the system...

• Autores: Zúñiga Delgado, Daniel
• Fecha de publicación: 2017
• Institución: Universidad de los Andes
• Repositorio: Séneca: repositorio Uniandes
• Idioma: spa
• OAI Identifier: oai:repositorio.uniandes.edu.co:1992/61296
• Acceso en línea: http://hdl.handle.net/1992/61296
• Palabra clave: Dióxido de cloro; Química atmosférica
• Rights: openAccess
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/