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

• Grant number: 14/23714-1
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2015
• End date: February 28, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Roberto Luiz Andrade Haiduke
• Host 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

(39)

(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, 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. (10/18743-1, 14/23714-1)

DA SILVA, NATIELI ALVES; BRUNS, ROY EDWARD; HAIDUKE, ROBERTO LUIZ ANDRADE. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, JUN 2021. (14/23714-1, 10/18743-1)

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. (10/18743-1, 14/23714-1)

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. (14/23714-1, 10/18743-1)

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. (17/07707-3, 10/18743-1, 14/23714-1)

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. (10/18743-1, 14/23714-1)

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. (19/07671-4, 17/07707-3, 14/23714-1, 18/05691-5, 10/18743-1)

VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate Rate Constants for the Forward and Reverse H plus CO <-> HCO Reactions at the High-Pressure Limit. ACS OMEGA, v. 5, n. 37, p. 8-pg., 2020-09-22. (10/18743-1, 19/25105-6, 18/05691-5, 14/23714-1)

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, p. 11-pg., 2017-01-01. (14/23714-1, 10/18743-1)

STEFFLER, FERNANDO; HAIDUKE, ROBERTO L. A.. Successive Protonation of Decaniobate, [Nb₁₀O₂₈]^6-: Electronic Properties and Spectra. JOURNAL OF CLUSTER SCIENCE, v. N/A, p. 12-pg., 2023-08-24. (14/23714-1)

MACEDO, GABRIEL K.; HAIDUKE, ROBERTO L. A.. Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS OMEGA, v. 5, n. 15, p. 9041-9045, APR 21 2020. (14/23714-1, 16/14211-1, 10/18743-1)

CURICHIMBA, JEYSON ESQUIVEL; ANDRADE HAIDUKE, ROBERTO LUIZ. An Electronic Structure Study of the Conversion from 1,2-Diphenylacetylene to (E)-1,2-Diphenylethene Using a Bidentate Ru(II)-NC Catalyst. European Journal of Inorganic Chemistry, v. N/A, p. 10-pg., 2022-10-25. (14/23714-1)

SANTIAGO, REGIS T.; VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. The relativistic effects on the methane activation by gold(I) cations. Journal of Chemical Physics, v. 154, n. 24, JUN 28 2021. (14/23714-1, 18/05691-5, 13/07375-0, 19/25105-6)

DA SILVA, NATIELI ALVES; BRUNS, ROY EDWARD; HAIDUKE, ROBERTO LUIZ ANDRADE. Topological electron density properties at critical points along aromatic rings as reactivity and regioselectivity descriptors in electrophilic substitutions. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 34, n. 10, OCT 2021. (10/18743-1, 14/23714-1)

STEFFLER, FERNANDO; HAIDUKE, ROBERTO L. A.. Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8-, (Nb10O28)(6-) and (XNb12O40)(Y) with (X = As, P, Si, Ge) and (Y=15-and 16-). Journal of Molecular Structure, v. 1246, DEC 15 2021. (14/23714-1)

STEFFLER, FERNANDO; HAIDUKE, ROBERTO L. A.. Successive protonation of Lindqvist hexaniobate, [Nb6O19](8-): electronic properties and structural distortions. Physical Chemistry Chemical Physics, v. 24, n. 21, p. 11-pg., 2022-05-04. (14/23714-1)

MENDES, RODRIGO A.; HAIDUKE, ROBERTO L. A.; BARTLETT, RODNEY J.. The Devil's Triangle of Kohn-Sham density functional theory and excited states. Journal of Chemical Physics, v. 154, n. 7, FEB 21 2021. (14/23714-1)

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. (10/18743-1, 14/23714-1)

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. (15/15176-2, 14/23714-1, 10/18743-1, 11/20351-7, 08/02677-0)

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. (14/23714-1)

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. (19/07671-4, 17/07707-3, 10/18743-1, 18/05691-5, 14/23714-1)

MENDES, RODRIGO ARAUJO; ANDRADE HAIDUKE, ROBERTO LUIZ. Performance of new exchange-correlation functionals in providing vertical excitation energies of metal complexes. THEORETICAL CHEMISTRY ACCOUNTS, v. 140, n. 11, NOV 2021. (13/07375-0, 14/23714-1)

SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A.. Chemical kinetic properties of HNgF -> HF plus Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects. Journal of Molecular Structure, v. 1249, FEB 5 2022. (14/23714-1)

ANGELOTTI, WAGNER F. D.; HAIDUKE, ROBERTO L. A.; DA SILVA, ALBERICO B. F.. Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters. Chemical Physics, v. 565, p. 8-pg., 2023-01-15. (14/23714-1)

SANTIAGO, REGIS T.; HAIDUKE, ROBERTO L. A.. Determination of molecular properties for moscovium halides (McF and McCl). THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, MAR 9 2020. (14/23714-1, 10/18743-1)

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. (17/07707-3, 10/18743-1, 14/23714-1)

SILVA, SILVIA G. S.; VICHIETTI, RAFAEL M.; HAIDUKE, ROBERTO L. A.; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. Methanol and glycolaldehyde production from formaldehyde in massive star-forming regions. Monthly Notices of the Royal Astronomical Society, v. 497, n. 4, p. 4486-4494, OCT 2020. (19/07671-4, 18/05691-5, 14/23714-1)

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. (10/18743-1, 14/23714-1)

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. (14/23714-1, 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; 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. (10/18743-1, 14/23714-1)

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. (14/25734-0, 14/24155-6, 10/18743-1, 14/23714-1)

NUNEZ-REYES, DIANAILYS; HICKSON, KEVIN M.; LOISON, JEAN-CHRISTOPHE; SPADA, RENE F. K.; VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature. Journal of Physical Chemistry A, v. 124, n. 51, p. 10717-10725, DEC 24 2020. (19/25105-6, 19/07671-4, 14/23714-1, 18/05691-5)

MACEDO, GABRIEL KOSSAKA; ANDRADE HAIDUKE, ROBERTO LUIZ. The performance of exchange-correlation functionals in describing electron density parameters of saddle point structures along chemical reactions. Journal of Computational Chemistry, v. 43, n. 27, p. 9-pg., 2022-09-02. (14/23714-1, 18/12675-6)

GUSMAO, ERIOSVALDO FLORENTINO; ANDRADE HAIDUKE, ROBERTO LUIZ. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon. Journal of Computational Chemistry, v. 43, n. 28, p. 10-pg., 2022-09-03. (14/23714-1)

VICHIETTI, RAFAEL M.; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H-2 rich environment. Journal of Molecular Modeling, v. 28, n. 8, p. 9-pg., 2022-08-01. (18/05691-5, 14/23714-1, 19/25105-6, 10/18743-1, 19/07671-4)

MENDES, R. A.; DA MATA, V. A. S.; HAIDUKE, R. L. A.. An electronic structure investigation of excited state intramolecular proton transfer in amino-benzazole derivatives: Relative energies and electron density descriptors. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 441, p. 7-pg., 2023-07-01. (13/07375-0, 14/23714-1)

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. 9-pg., 2017-05-01. (08/02677-0, 10/18743-1, 15/15176-2, 14/23714-1, 11/20351-7)

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. 11-pg., 2017-02-01. (14/23714-1, 10/18743-1)