Development and Application of Analytical Approach for Calculating the Tunneling in Double-Well Potentials.

• Grant number: 21/11039-1
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: April 01, 2022
• End date: October 15, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Nelson Henrique Morgon
• Grantee: Caio Moraes Porto
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated scholarship(s): 23/17013-0 - Studying the Effect of the Environment on Quantum Tunneling Phenomena, BE.EP.DR

Abstract

The tunneling process, characterístic to quantum systems, is the ability of particles, or systems of particles, of traversing a region prohibited by classical mechanics. Examples of reactions involving tunneling are proton transfer reactions, combustion reactions, and reactions involving proteins. Recently reactions that may occur primarily via tunneling were employed in the production of intracellular reactive species for cancer treatment.Although some methods were developed for calculating the tunneling in double-well potentials (DWP), this is not a trivial process and there is no method or set of methods, that can calculate the tunneling using a general treatment with good accuracy, and that does not require deep mathematical knowledge. That's why usually researches resort to approximations that may produce errors of orders of magnitude if the suppositions made during the approximations are not valid for the studied systems.The project objective is the development of methods and strategies for tunneling calculations in DWP, continuing with the work done during the Masters, with which results in excellent accordance with experiments were achieved. The objectives include investigating other families of potentials that may enable analytically solving the Schrödinger equation and investigating different treatments for the reaction coordinates that may better model the kind of systems typically found in chemistry. Next, the project also includes the development and distribution of a program for calculating the tunneling frequency and energy levels for DWP.

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)

PORTO, CAIO M.; BARROS, GABRIEL DE A.; SANTANA, LUCAS C.; MORALLES, ANA C.; MORGON, NELSON H.. Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation. Journal of Molecular Modeling, v. 28, n. 10, p. 13-pg., 2022-10-01. (21/11039-1, 13/08293-7)

CAIO M. PORTO; MATHEUS S. FONSECA; GUILHERME DE S. T. MORAIS; CELSO J. VILLAS-BOAS; RENE A. NOME; NELSON H. MORGON. COMPUTAÇÃO QUÂNTICA EM QUÍMICA. Química Nova, v. 48, n. 2, 2024-11-27. (21/11039-1)