Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

Woon, David E.

doi:10.1016/0009-2614(93)85601-j

Cited by 105 publications

(27 citation statements)

References 12 publications

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“…It has been observed that the value at the infinite-basis-set limit sometimes tends to converge to a value roughly halfway between the fully counterpoise corrected and the uncorrected energies. 60,61 Table 5 shows atomic radii computed using ½ of the CpC correction. The counterpoise corrections computed this way generally vary between 0.01 and 0.04 Å and consistently make the radii larger, which is a consequence of the fact that BSSE overstabilizes the complex.…”

Section: Methodsmentioning

confidence: 99%

Consistent van der Waals Radii for the Whole Main Group

et al. 2009

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Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and noble gas crystals are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present article we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi’s scale. The method chosen is a set of two-parameter correlations of Bondi’s radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in Å) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.50; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

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Section: Methodsmentioning

confidence: 99%

Consistent van der Waals Radii for the Whole Main Group

et al. 2009

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“…MD was done on the standard microcanonical ensemble for 2000 particles interacting through an ab initio potential3031 with 12 Å cutoff radius. We checked, at a few densities, that the same results are obtained with 4000 particles and 20 Å cutoff radius.…”

Section: Methodsmentioning

confidence: 99%

Dynamics and Thermodynamics beyond the critical point

Gorelli¹,

Bryk

Krisch

et al. 2013

Sci Rep

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Sudden changes in the dynamical properties of a supercritical fluid model have been found as a function of pressure and temperature (T/Tc = 2–5 and P/Pc = 10–103), striving with the notion of a single phase beyond the critical point established by thermodynamics. The sound propagation in the Terahertz frequency region reveals a sharp dynamic crossover between the gas like and the liquid like regimes along several isotherms, which involves, at sufficiently low densities, the interplay between purely acoustic waves and heat waves. Such a crossover allows one to determine a dynamic line in the phase diagram which exhibits a very tight correlation with a number of thermodynamic observables, showing that the supercritical state is remarkably more complex than thought so far.

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“…To our knowledge, MD calculations have not been performed with the potential used here to model Ar in the supercritical regime. However, a quite similar pairwise additive ab initio Ar-Ar potential 36 has been used in MD calculations 37 of 500 Ar atoms with periodic boundary conditions at a temperature of 350 K and a pressure range of ∼50 atm to ∼900 atm. The calculated atomic pair correlation function agreed well with the experimental one measured by neutron diffraction.…”

Section: B Simulationsmentioning

confidence: 99%

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

Rivera‐Rivera

Wagner

Sewell

et al. 2015

The Journal of Chemical Physics

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Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

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Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

Cited by 105 publications

References 12 publications

Consistent van der Waals Radii for the Whole Main Group

Consistent van der Waals Radii for the Whole Main Group

Dynamics and Thermodynamics beyond the critical point

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

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