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Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets

Grant number: 14/23714-1
Support type:Regular Research Grants
Duration: March 01, 2015 - February 28, 2017
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:Roberto Luiz Andrade Haiduke
Grantee:Roberto Luiz Andrade Haiduke
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

Basis sets without variational prolapse, which is a problem associated to a poor description of the innermost region close to the nuclei, are being developed by our research group to be used within the four-component relativistic formalism (from hydrogen through element 118). At this moment, diffuse and polarization functions are being added to the primitive basis sets already determined. The final stage of this process requires a performance evaluation in the calculation of common properties (potential energy curves, geometries, dipole moments, vibrational frequencies and energy differences) and those quantities that are recognized by a high sensitivity to relativistic treatments (electric field gradients at the nuclear positions). Thus, we will study molecules containing or not heavy atoms since those tricky properties may be definitively affected by relativistic effects even in more common systems. We also must develop and apply an efficient methodology to include the most important relativistic effects over reaction rate calculations. (AU)

Scientific publications (16)
(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)
GUSMAO, ERIOSVALDO F.; SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A. Accurate nuclear quadrupole moment of ruthenium from the molecular method. Journal of Chemical Physics, v. 151, n. 19 NOV 21 2019. Web of Science Citations: 0.
VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A. Could HCN Be Responsible for the Formamide Synthesis in Earth?s Primitive Atmosphere?. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 245, n. 1 NOV 2019. Web of Science Citations: 0.
VICHIETTI, RAFAEL; SPADA, RENE F. K.; DA SILVA, ALBERICO B. F.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A. A Proposal for the Mechanism of the CH + CO2 Reaction. ACS OMEGA, v. 4, n. 18, p. 17843-17849, OCT 29 2019. Web of Science Citations: 0.
DA SILVA, NATIELI ALVES; ANDRADE HAIDUKE, ROBERTO LUIZ. Infrared intensity analysis of hydroxyl stretching modes in carboxylic acid dimers by means of the charge-charge flux-dipole flux model. Journal of Computational Chemistry, v. 40, n. 28 JULY 2019. Web of Science Citations: 0.
SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A. Relativistic effects on inversion barriers of pyramidal group 15 hydrides. International Journal of Quantum Chemistry, v. 118, n. 14 JUL 15 2018. Web of Science Citations: 0.
VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKEL, R. L. A. Implications of the (H2O)(n) + CO <-> trans-HCOOH + (H2O)(n-1) (n=1, 2, and 3) reactions for primordial atmospheres of Venus and Earth. Monthly Notices of the Royal Astronomical Society, v. 475, n. 3, p. 3191-3200, APR 2018. Web of Science Citations: 2.
VICHIETTI, R. M.; DA SILVA, A. B. F.; HAIDUKE, R. L. A. Providing theoretical data for detection of four formamidic acid isomers in astrophysical media. MOLECULAR ASTROPHYSICS, v. 10, p. 1-10, MAR 2018. Web of Science Citations: 1.
VICHIETTI, RAFAEL MARIO; KEIDEL SPADA, RENE FELIPE; FERREIRA DA SILVA, ALBERICO BORGES; CORRETO MACHADO, FRANCISCO BOLIVAR; ANDRADE HAIDUKE, ROBERTO LUIZ. Accurate Calculations of Rate Constants for the Forward and Reverse H2O + CO <-> HCOOH Reactions. CHEMISTRYSELECT, v. 2, n. 24, p. 7267-7272, AUG 22 2017. Web of Science Citations: 2.
ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 883-891, MAY 2017. Web of Science Citations: 10.
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. Web of Science Citations: 0.
DA SILVA, NATIELI ALVES; TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ. A quantum theory atoms in molecules investigation of Lewis base protonation. International Journal of Quantum Chemistry, v. 117, n. 3, p. 197-207, FEB 2017. Web of Science Citations: 1.
TERRABUIO, LUIZ ALBERTO; DA SILVA, NATIELI ALVES; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F. Real space atomic decomposition of fundamental properties of carbon monoxide in the ground and the two lowest lying excited electronic states. Molecular Physics, v. 115, n. 15-16, SI, p. 1955-1965, 2017. Web of Science Citations: 3.
CANELLA, GUILHERME A.; SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A. Accurate determination of the nuclear quadrupole moment of xenon from the molecular method. Chemical Physics Letters, v. 660, p. 228-232, SEP 1 2016. Web of Science Citations: 2.
TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F. Difluorodiazirine (CF2N2): A comparative quantum mechanical study of the first triplet and first singlet excited states. Chemical Physics Letters, v. 655, p. 96-102, JUL 1 2016. Web of Science Citations: 5.
VICHIETTI, R. M.; SPADA, R. F. K.; DA SILVA, A. B. F.; MACHADO, F. B. C.; HAIDUKE, R. L. A. THE H-2 + CO <-> H2CO REACTION: RATE CONSTANTS AND RELEVANCE TO HOT AND DENSE ASTROPHYSICAL MEDIA. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, v. 225, n. 1 JUL 2016. Web of Science Citations: 2.
TERRABUIO, LUIZ ALBERTO; ANDRADE HAIDUKE, ROBERTO LUIZ; MATTA, CHERIF F. Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 3 FEB 24 2016. Web of Science Citations: 4.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.