Study of reactions in the stratospheric ozone loss: construction of potential energy surfaces, kinetics, dynamics and photochemistry

• Grant number: 12/18489-3
• Support type: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): March 01, 2013
• Effective date (End): April 30, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal researcher: Fernando Rei Ornellas
• Grantee: Antonio Gustavo Sampaio de Oliveira Filho
• Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated scholarship(s): 13/03157-8 - Classical and quantum dynamics of polyatomic molecules in the gas phase, BE.EP.PD

Abstract

Halogen compounds play a very important role in atmospheric chemistry, therefore there is a great interest in the study of these species in order to promote the understanding and modeling of the numerous cycles and processes leading to ozone depletion. From a theoretical point of view, gas phase systems with a few atoms are very interesting because it is possible to use very sophisticated and accurate methods in detailed studies, providing a stringent test to theories, models and measurements. In this project, we will construct potential energy hypersurfaces, for the ground or excited states, for bimolecular and photodissociation reactions of atmospheric significant molecules. We will use the state-of-the-art of electronic structure methods (large multireference wave functions with extended atomic basis sets) to calculate thousands of points, describing the whole configuration space, that will be adjusted to an analytical form, allowing the calculation of kinetics and dynamical properties, like thermal and state resolved rate constants, absorption cross-sections and product state distributions. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; ORNELLAS, FERNANDO R.. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1064, p. 56-61, JUL 15 2015. (12/18489-3, 10/00778-3)