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W2022076510 abstract "Universal, spherical, nonsingular van der Waals interactions including retardation effect are developed for atoms and small molecules through a semiclassical field approach. Consideration of the finite molecular size effect removes the short-distance singular behavior inherent in the widely used potentials obtained from the point-molecule approximation. Physical arguments lead to the molecular size parameter a (in atomic units) as 1/a=1.25(I/${mathit{I}}_{mathrm{H}}$${)}^{1/2}$, except for a system that involves at least an atom or a molecule with very different first and second ionization potentials, and for such a system the above numerical factor 1.25 is replaced by unity. Here I and ${mathit{I}}_{mathrm{H}}$ are the first ionization potentials for the atom or molecule considered and for a hydrogen atom, respectively. The nonsingular potentials have been tested for the following representative systems: ${mathit{H}}_{2}$ ${(}^{3}$${mathrm{ensuremath{Sigma}}}_{mathit{u}}^{+}$), ${mathrm{He}}_{2}$, ${mathrm{Ar}}_{2}$, NaK ${(}^{3}$${mathrm{ensuremath{Sigma}}}^{+}$), LiHg ${(}^{2}$${mathrm{ensuremath{Sigma}}}^{+}$), He-HF, Ne-HF, HF-HF, and Ar-HCl. Very good agreement has been found for each of the systems. Based on the above systems studied, an empirical relation has been obtained between the parameter b in the Born-Mayer repulsive potential ${mathit{Ae}}^{mathrm{ensuremath{-}}mathit{b}mathit{R}}$ and the molecular size parameters (${mathit{a}}_{1}$ and ${mathit{a}}_{2}$). Applying this relation to dozens of systems with known b from either self-consistent-field calculations or experiments, surprisingly good agreements have been obtained. By the same token, another empirical formula is obtained that relates the van der Waals minimum well parameter ${mathit{R}}_{mathit{m}}$ to the molecular size parameters (${mathit{a}}_{1}$ and ${mathit{a}}_{2}$) and the first ionization potentials (${mathit{I}}_{mathit{x}}$ and ${mathit{I}}_{mathit{y}}$) of interacting species. Again, very good agreements have been achieved in comparison with dozens of systems with known experimental ${mathit{R}}_{mathit{m}}$'s." @default.
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W2022076510 date "1995-09-01" @default.
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W2022076510 title "Nonsingular van der Waals potentials" @default.
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W2022076510 doi "https://doi.org/10.1103/physreva.52.2141" @default.
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