Frederick R. W. McCourt

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A new semiempirical exchange-Coulomb model potential energy surface for the N(2)-He interaction was reported recently [A. K. Dham et al., J. Chem. Phys. 127, 054302 (2007)] and, using it, the temperature dependence of bulk gas properties of N(2)-He mixtures, such as the second virial coefficient and traditional transport phenomena, most of which depend(More)
A new exchange-Coulomb semiempirical model potential energy surface for the He-N2 interaction has been developed. Together with two recent high-level ab initio potential energy surfaces, it has been tested for the reliability of its predictions of second-virial coefficients and bulk transport phenomena in binary mixtures of He and N2. The agreement with the(More)
Four potential energy surfaces are of current interest for the Ne-CO interaction. Two are high-level fully ab initio surfaces obtained a decade ago using symmetry-adapted perturbation theory and supermolecule coupled-cluster methods. The other two are very recent exchange-Coulomb (XC) model potential energy surfaces constructed by using ab initio(More)
The reliability of five N2-Ar potential-energy surfaces in representing the N2-Ar interaction has been investigated by comparing their abilities to reproduce a variety of experimental results, including interaction second viral coefficients, bulk transport properties, relaxation phenomena, differential scattering cross sections, and the microwave and(More)
Numerical calculations show that four modern potential energy surfaces for N(2)-He all support 18 bound intermolecular states for the homonuclear isotopologues (14,14)N(2)-(4)He and (15,15)N(2)-(4)He, and 12 (or 13, for one surface) truly bound states for (14,15)N(2)-He. This contradicts a recent statement [Patel et al., J. Chem. Phys. 119, 909 (2003)] that(More)
Proton nuclear magnetic resonance spin-lattice relaxation time measurements have been carried out at 500 MHz proton Larmor frequency on two hydrogen-argon gas mixtures with 1.90% and 3.93% hydrogen at four different temperatures in the range 225 K < T < 337 K and at two different number densities. The results for different hydrogen mole percentages have(More)
Exchange-Coulomb model potential energy surfaces have been developed for the Ne-CO interaction. The initial model is a three-dimensional potential energy surface based upon computed Heitler-London interaction energies and literature results for the long-range induction and dispersion energies, all as functions of interspecies distance, the orientation of CO(More)
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