Local and non-local dispersion models

Stone, Anthony J.; Tong, Catherine

doi:10.1016/0301-0104(89)87098-3

Cited by 48 publications

(24 citation statements)

References 28 publications

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“…Attempts to introduce some anisotropy in this function have been unsuccessful. An alternative solution could be to use a three-site dispersion model [77] with a site-site damping function, but an accurate model of this sort requires the computation of distributed frequency-dependent polarizabilities at a correlated level, which are not yet available.…”

Section: Resultsmentioning

confidence: 99%

Towards an accurate intermolecular potential for water

1992

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Section: Resultsmentioning

confidence: 99%

Towards an accurate intermolecular potential for water

1992

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“…[84][85][86][87] A molecular volume has to be divided or distributed into constituent atoms somehow. For this purpose, we adopt the atomic partition function used in XC numerical quadrature.…”

Section: B Derivation Of Atom-atom Expression Of Dispersion Energymentioning

confidence: 99%

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Sato

Nakai

2009

The Journal of Chemical Physics

216

231

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A new method to calculate the atom-atom dispersion coefficients in a molecule is proposed for the use in density functional theory with dispersion (DFT-D) correction. The method is based on the local response approximation due to Dobson and Dinte [Phys. Rev. Lett. 76, 1780 (1996)], with modified dielectric model recently proposed by Vydrov and van Voorhis [J. Chem. Phys. 130, 104105 (2009)]. The local response model is used to calculate the distributed multipole polarizabilities of atoms in a molecule, from which the dispersion coefficients are obtained by an explicit frequency integral of the Casimir-Polder type. Thus obtained atomic polarizabilities are also used in the damping function for the short-range singularity. Unlike empirical DFT-D methods, the local response dispersion (LRD) method is able to calculate the dispersion energy from the ground-state electron density only. It is applicable to any geometry, free from physical constants such as van der Waals radii or atomic polarizabilities, and computationally very efficient. The LRD method combined with the long-range corrected DFT functional (LC-BOP) is applied to calculations of S22 weakly bound complex set [Phys. Chem. Chem. Phys. 8, 1985 (2006)]. Binding energies obtained by the LC-BOP+LRD agree remarkably well with ab initio references.

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“…31 -33 A general analysis of distributed dispersion interactions has been published, and implemented for ab initio calculation. 34 This approach is promising and should eventually lead to useful new models. The large number of ab initio parameters required to specify the anisotropic dispersion coefficients, the computational cost, and the lack of a general solution to the problem of short-range damping 35 make it likely that empirical and semiempirical models will continue to be used in this area for some time to come.…”

Section: Modeling Of Molecular Structuresmentioning

confidence: 99%

Rotational spectra and structures of van der Waals dimers of Ar with a series of fluorocarbons: Ar⋅⋅⋅CH2CHF, Ar⋅⋅⋅CH2CF2, and Ar⋅⋅⋅CHFCF2

Kisiel

Fowler

Legon

1991

The Journal of Chemical Physics

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Articles you may be interested inPotential energy surface for and pure rotational spectra of isotopomeric Cl2-Ar van der Waals complexes Rotational spectrum, structure, and chlorine nuclear quadrupole coupling constants of the van der Waals complex Ar-Cl2 J. Chem. Phys. 98, 3726 (1993); 10.1063/1.464050The structure of the ArCH3Cl van der Waals molecule Rotational spectra of van der Waals dimers between an argon atom and CH z CHF, CH z CF z , and CHFCF z have been obtained by pulsed-supersonic nozzle Fourier transform microwave spectroscopy. Analysis of the derived spectroscopic constants shows that the dimers have structures such that for CH z CHF, CH z CF z , and CHFCF z the Ar atom is positioned over the FCCH, FCF, and FCCF atomic chains with Ar-molecular center-of-mass distances of 3.62 A, 3.51 A, and 3.56 A, and angles between the Ar-cm axis and molecular planes of 48.2°,72.9°, and 60S, respectively. Structures for the three dimers are also predicted with a simple multisite model which describes the anisotropy of the dispersive interaction; both the Ar acceptor site and the atom-atom distances are satisfactorily reproduced. J. Chern. Phys. 95 (4).

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Local and non-local dispersion models

Cited by 48 publications

References 28 publications

Towards an accurate intermolecular potential for water

Towards an accurate intermolecular potential for water

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Rotational spectra and structures of van der Waals dimers of Ar with a series of fluorocarbons: Ar⋅⋅⋅CH2CHF, Ar⋅⋅⋅CH2CF2, and Ar⋅⋅⋅CHFCF2

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