Methods for the Determination of Intermolecular Forces

Mason, Edward A.; Monchick, L.

doi:10.1002/9780470143582.ch7

Cited by 68 publications

(7 citation statements)

References 289 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This counting method has been adopted in the Slater-Kirkwood method. 46 For convenience, we call the present counting method as MSFA. This modification will not affect the previous benchmark studies, 40,41 in which the SFA was validated through application to alkali-metal clusters.…”

mentioning

confidence: 99%

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Tao

Rappe

2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

show abstract

mentioning

confidence: 99%

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Tao

Rappe

2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Alternative solutions are known, proposed by Kirkwood^MÏller [24] or Slater^Kirkwood [25]. Comparing these Mason concludes [26], that the results are di¡erent. Thus, London formula yields too low values, Kirkwood^MÏller theory produces too large numbers whereas Slater^Kirkwood solutions appear to be the most exact.…”

Section: Discussionmentioning

confidence: 98%

Molecular Collision Cross Section of the CHF₃Molecule Due to Higher Order Interactions

Gierszal¹,

Galica²,

Miś-Kuźmińska³

2000

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…Furthermore, the difference in the shape of ns and np orbitals in an atom leads to the larger deformation of the outermost np valence electrons than ns valence electrons. This counting method has been adopted in the Slater-Kirkwood method 59 . We call this new counting method the modified single-frequency approximation (MSFA).…”

Section: Single-frequency Approximationmentioning

confidence: 99%

Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

Tao

Tian

et al. 2016

Phys. Rev. B

View full text Add to dashboard Cite

Long-range van der Waals (vdW) interaction is critically important for intermolecular interactions in molecular complexes and solids. However, accurate modeling of vdW coefficients presents a great challenge for nanostructures, in particular for fullerene clusters, which have huge vdW coefficients but also display very strong nonadditivity. In this work, we calculate the coefficients between fullerenes, fullerene and sodium clusters, and fullerene and alkali atoms, with the hollow-sphere model within the modified single-frequency approximation (MSFA). In the MSFA, we assume that the electron density is uniform in a molecule, and that only valence electrons in the outmost subshell of atoms contribute. The input to the model is the static multipole polarizability, which provides a sharp cutoff for the plasmon contribution outside the effective van der Waals radius. We find that the model can generate C6 in excellent agreement with expensive wave function-based ab initio calculations, with a mean absolute relative error of only 3%, without suffering size-dependent error. We show that the nonadditivities of the coefficients C6 between fullerenes and C60 and sodium clusters Nan revealed by the model agree remarkably well with those based on the accurate reference values. The great flexibility, simplicity, and high accuracy make the model particularly suitable for the study of the nonadditivity of vdW coefficients between nanostructures, advancing the development of better vdW corrections.

show abstract

Methods for the Determination of Intermolecular Forces

Cited by 68 publications

References 289 publications

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Molecular Collision Cross Section of the CHF₃Molecule Due to Higher Order Interactions

Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

Contact Info

Product

Resources

About

Methods for the Determination of Intermolecular Forces

Cited by 68 publications

References 289 publications

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Molecular Collision Cross Section of the CHF3Molecule Due to Higher Order Interactions

Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

Contact Info

Product

Resources

About

Molecular Collision Cross Section of the CHF₃Molecule Due to Higher Order Interactions