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Classical and quantum dynamics of polyatomic molecules in the gas phase

Grant number: 13/03157-8
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): August 01, 2013
Effective date (End): January 31, 2014
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Fernando Rei Ornellas
Grantee:Antonio Gustavo Sampaio de Oliveira Filho
Supervisor abroad: Joel M. Bowman
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Research place: Emory University, United States  
Associated to the scholarship:12/18489-3 - Study of reactions in the stratospheric ozone loss: construction of potential energy surfaces, kinetics, dynamics and photochemistry, BP.PD

Abstract

Chemical Dynamics is the description of elementary reactions at the molecular level, at the scale of every reactive collision, through experiments and calculations that aim to understand the chemical reactions at the most fundamental level possible. From the theoretical point of view, the problem of molecular dynamics can be approached classically by the Newtonian description of motions - adding semiclassical corrections if necessary - or with a quantum treatment, solving Schrödinger's equation for the potential energy surface. This research internship - at Emory University under the supervision of Prof. Dr. Joel M. Bowman - will allow us a systematic study of reactions of atmospheric interest, employing what is most modern and advanced in terms of models and computational resources for the construction of high dimensionality potential energy surfaces and their use for studying reaction dynamics, either by classical or quantum methods - giving emphasis to non-adiabatic processes and to the calculations of state-to-state resolved quantities. (AU)

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