Highly accurate rovibratonal spectra of the ozone molecule

• Grant number: 16/05615-1
• Support Opportunities: Research Grants - Visiting Researcher Grant - International
• Start date: June 14, 2016
• End date: June 23, 2016
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Francisco Bolivar Correto Machado
• Visiting researcher: Lionel William Poirie
• Visiting researcher institution: Texas Tech University (TTU), United States
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

This Visiting Researcher project's main objective is to strengthen the scientific research collaboration with Dr. Bill Poirier of Texas Tech University. Dr. Poirier's visit to the Aeronautical Institute of Technology (ITA) is expected to take place from 14 to 23 of June, 2016. During his time in ITA, he will interact with the Computational Chemistry research group of ITA, training students and researchers to using the ScalIT code, which is designed to solve the nuclear Schroedinger equation exactly. Also, he will give a seminar at the Graduate Program in Physics, as well as discuss two researcher papers that are currently being prepared. These papers are part of the work carried out by Corey A. Petty, a post-doctoral research supported by FAPESP (grant No. 2014 / 14470-1), with the collaboration of Dr. Porrier. These two papers correspond to the study of the rotation-vibration spectrum of the ozone molecule using a highly correlated potential energy surface integrated into the ScalIT program, in efforts to solve the computationally difficult nuclear Schroedinger equation. This work is carried out on a variety of isotopic deriatives of ozone, to study the energetic effects of changing mass. Efforts are also underway to mimic the highly accurate potential energy surface using artificial neural networks. (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)

PETTY, COREY; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; POIRIER, BILL. Accurate rovibrational energies of ozone isotopologues up to J=10 utilizing artificial neural networks. Journal of Chemical Physics, v. 149, n. 2, JUL 14 2018. (14/14470-1, 16/50485-9, 16/05615-1, 17/07707-3)