Development of polarized relativistic Gaussian-type basis sets and relativistic applications

• Grant number: 12/22143-5
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: March 01, 2013
• End date: September 30, 2016
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Tiago Quevedo Teodoro
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated scholarship(s): 14/02939-5 - Application of polarized relativistic adapted Gaussian basis sets in accurate molecular relativistic calculations of potential energy curves, BE.EP.DR

Abstract

The significantly improving of computational facilities in the last few years has intensified the theoretical study of molecules containing heavy elements. With this assumption, the need of efficiently basis sets adapted for these systems with inclusion of relativistic effects and electronic correlation has been growing up in the same direction. However, the process of generate basis set in a relativistic environment with highly precision and at the same time reduced size is a challenging field. Hence, in this project it is intended to use a polynomial version of the Generator Coordinate Dirac-Fock method in obtaining Gaussian-type relativistic basis functions, without variational prolapse, to be applied in systems including heavy and super heavy atoms. Into this basis set it will be included polarization functions in order to apply these functions in atomic and molecular systems with electronic interaction treatment.Then, the polarized basis sets will be tested during determination of some properties as geometry, infrared vibrational frequencies, atomic and molecular dipole moment and nuclear qudrupole moment. For the last one, togheter with recently papers about spectroscopic experimental data including precise values of nuclear quadrupole coupling constants, it is planned to obtain new precise values of this property.

Scientific publications

(7)

(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 Q.; HAIDUKE, ROBERTO L. A.. A theoretical analysis of atomic charge fluxes in chlorofluoromethanes and relationship with bonding character descriptors. RSC ADVANCES, v. 4, n. 75, p. 39853-39859, 2014. (12/22143-5, 10/18743-1)

TEODORO, TIAGO QUEVEDO; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. II. The d-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 10, n. 11, p. 4761-4764, NOV 2014. (12/22143-5, 10/18743-1)

TERRABUIO, LUIZ A.; TEODORO, TIAGO Q.; RACHID, MARINA G.; HAIDUKE, ROBERTO L. A.. Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules. Journal of Physical Chemistry A, v. 117, n. 40, p. 10489-10496, OCT 10 2013. (12/22143-5, 10/18743-1)

SANTIAGO, REGIS TADEU; TEODORO, TIAGO QUEVEDO; ANDRADE HAIDUKE, ROBERTO LUIZ. The nuclear electric quadrupole moment of copper. Physical Chemistry Chemical Physics, v. 16, n. 23, p. 11590-11596, 2014. (12/22143-5, 10/18743-1)

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)

TERRABUIO, LUIZ ALBERTO; TEODORO, TIAGO QUEVEDO; MATTA, CHERIF F.; ANDRADE HAIDUKE, ROBERTO LUIZ. Nonnuclear Attractors in Heteronuclear Diatomic Systems. Journal of Physical Chemistry A, v. 120, n. 8, p. 1168-1174, MAR 3 2016. (12/22143-5, 10/18743-1)

TEODORO, TIAGO QUEVEDO; FERREIRA DA SILVA, ALBERICO BORGES; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 10, n. 9, p. 3800-3806, SEP 2014. (12/22143-5, 10/18743-1)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

TEODORO, Tiago Quevedo. Development of polarized relativistic Gaussian basis sets and applications.. 2016. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC/BT) São Carlos.