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- Frederick R. W. McCourt
- International Conference on Computational Science
- 2006

- Ashok K Dham, Frederick R W McCourt, Alan S Dickinson
- The Journal of chemical physics
- 2007

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)

- Jamie Sanchez-Fortún Stoker, Ashok K Dham, Frederick R W McCourt, Alan S Dickinson
- The Journal of chemical physics
- 2008

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)

- Ashok K Dham, Frederick R W McCourt, William J Meath
- The Journal of chemical physics
- 2009

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)

- Ashok K Dham, William J Meath, Jason W Jechow, Frederick R W McCourt
- The Journal of chemical physics
- 2006

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)

- Ashok K Dham, George C McBane, Frederick R W McCourt, William J Meath
- The Journal of chemical physics
- 2010

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)

- Hui Li, Robert J Le Roy, Frederick R W McCourt
- The Journal of chemical physics
- 2009

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)

- Hassan Sabzyan, Frederick R W McCourt, William P Power
- The Journal of chemical physics
- 2004

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)

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