Application of polarized relativistic adapted Gaussian basis sets in accurate molecular relativistic calculations of potential energy curves

• Grant number: 14/02939-5
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: August 01, 2014
• End date: June 30, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Tiago Quevedo Teodoro
• Supervisor: Lucas Visscher
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Institution abroad: University Amsterdam (VU), Netherlands
• Associated to the scholarship: 12/22143-5 - Development of polarized relativistic Gaussian-type basis sets and relativistic applications, BP.DR

Abstract

In order to draw attention to the accurate Relativistic Adapted Gaussian Basis Sets (RAGBSs) that were recently developed in our group, we intend to apply these sets in the calculation of accurate potential energy curves for group II metals that are used in experimental studies of Bose-Einstein condensates. This work would be supervised by Professor Lucas Visscher who holds the chair in Quantum Chemistry and Multiscale Modeling at the VU University Amsterdam. As one of the main DIRAC code developers, the suite of programs required for studies of this type, and a well-known expert in the relativistic field, having the possibility to work with Professor Visscher would substantially improve the quality of the study proposed. Besides this main objective, other studies can be conducted to further test and document the quality of our RAGBSs. These involve, in particular, the accurate determination of the nuclear electric quadrupole moment of selected isotopes for which new experimental data has recently becomes available. Besides being of interest for this application, such precise studies also allow to answer fundamental questions concerning the influence of core and core-valence correlation for relativistic atoms. This is only possible with the high-quality and systematically extendable basis set approached offered by the RAGBSs. (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)

TEODORO, TIAGO QUEVEDO; ANDRADE HAIDUKE, ROBERTO LUIZ; DAMMALAPATI, UMAKANTH; KNOOP, STEVEN; VISSCHER, LUCAS. The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations. Journal of Chemical Physics, v. 143, n. 8, AUG 28 2015. (14/02939-5)

TEODORO, TIAGO QUEVEDO; ANDRADE HAIDUKE, ROBERTO LUIZ; VISSCHER, LUCAS. Nuclear electric quadrupole moment of potassium from the molecular method. Physical Review A, v. 91, n. 3, MAR 26 2015. (14/02939-5)

TEODORO, TIAGO QUEVEDO; VISSCHER, LUCAS; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse -Free Gaussian Basis Sets of Quadruple-zeta Quality: (aug-)RPF-4Z. III. The f-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 3, p. 1094-1101, MAR 2017. (14/23714-1, 12/22143-5, 14/02939-5, 10/18743-1)