A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction

Fernando Mendizabal, Sebastián Miranda-Rojas, Lorena Barrientos-Poblete

Resultado de la investigación: Article

11 Citas (Scopus)

Resumen

The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-ωPBE provided results of similar accuracy as MP2.

Idioma originalEnglish
Páginas (desde-hasta)74-79
Número de páginas6
PublicaciónComputational and Theoretical Chemistry
Volumen1057
DOI
EstadoPublished - 1 abr 2015

Huella dactilar

Discrete Fourier transforms
attraction
Density functional theory
density functional theory
computer aided manufacturing
interactions
Computer aided manufacturing
Dimers
induction
dimers
methodology
Geometry
geometry
energy

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-ωPBE provided results of similar accuracy as MP2.",
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A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction. / Mendizabal, Fernando; Miranda-Rojas, Sebastián; Barrientos-Poblete, Lorena.

En: Computational and Theoretical Chemistry, Vol. 1057, 01.04.2015, p. 74-79.

Resultado de la investigación: Article

TY - JOUR

T1 - A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction

AU - Mendizabal, Fernando

AU - Miranda-Rojas, Sebastián

AU - Barrientos-Poblete, Lorena

PY - 2015/4/1

Y1 - 2015/4/1

N2 - The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-ωPBE provided results of similar accuracy as MP2.

AB - The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3]2 dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-ωPBE provided results of similar accuracy as MP2.

KW - Aurophilic interaction

KW - DFT

KW - Dispersion correction

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U2 - 10.1016/j.comptc.2015.01.021

DO - 10.1016/j.comptc.2015.01.021

M3 - Article

AN - SCOPUS:84922972531

VL - 1057

SP - 74

EP - 79

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

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