Variational calculation to electronic energy of confined molecules

• Grant number: 17/01757-9
• Support Opportunities: Regular Research Grants
• Start date: July 01, 2017
• End date: June 30, 2018
• Field of knowledge: Physical Sciences and Mathematics - Physics - General Physics
• Principal Investigator: Elso Drigo Filho
• Grantee: Elso Drigo Filho
• Host Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil

Abstract

The supersymmetry formalism in quantum mechanics has been used to study many quantum problems. In particular, it can be useful to obtain solutions of the Schrödinger equation. For the purpose of this project, it is important to highlight that supersymmetry combined with the variational method has allowed explore properties of atoms and molecules. This approach has proven useful in the analysis of confined systems. Confined systems have been widely studied because they allow a deeper analysis of the behavior of matter at the atomic and molecular level. These systems have a strong potential for technological applications. Considering the successful of the proposed treatment for ionized hydrogen molecule, we intend to extend the formalism to more complex molecules. The main mathematical contribution of this project is to study the neutral hydrogen molecule, adapting the treatment and testing its applicability. In the physical point of view, the results obtained for the ground state will be used as the basis for the study of molecular stability in terms of the confinement parameter. (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)

DA SILVA, JOSIMAR FERNANDO; CARUSO, ICARO PUTINHON; DRIGO FILHO, ELSO. Interaction between iron ion and dipole carbon monoxide inside spherical cavities. EUROPEAN PHYSICAL JOURNAL D, v. 75, n. 1, JAN 21 2021. (17/01757-9)

BATAEL, HUGO DE OLIVEIRA; DRIGO FILHO, ELSO. Ground-state energy for confined H-2: a variational approach. THEORETICAL CHEMISTRY ACCOUNTS, v. 137, n. 5, APR 12 2018. (17/01757-9)