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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 61, 1987 - Issue 1
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Original Articles

New anisotropic potential energy surfaces for N2-Ne and N2-Ar

The use of Hartree-Fock SCF calculations and anisotropic long-range dispersion coefficients

F.R.W. McCourt Guelph-Waterloo Centre for Graduate Work in Chemistry, Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1
,
F.B. Van Duijneveldt Theoretical Chemistry Group, University of Utrecht, Padualaan 8, Utrecht, The Netherlands
,
T. Van Dam Theoretical Chemistry Group, University of Utrecht, Padualaan 8, Utrecht, The Netherlands
&
R.R. Fuchs Overseas Technical Support, Computer Graphics Devices, Industrial Electronics Division, Seiko Instruments and Electronics Ltd, 6-31-1 Kameido, Koto-ku, Tokyo, Japan, 136
Pages 109-130 | Received 23 Sep 1986, Accepted 15 Oct 1986, Published online: 23 Aug 2006

Citations (43)

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Read on this site (11)

FREDERICK R. W. McCOURT. (2003) Thermal diffusion in binary mixtures containing molecular gases II: mixtures of N2 with He, Ne, Ar, and Kr and of CO2 with He and Ar. Molecular Physics 101:15, pages 2409-2426.
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F. Y. NAUMKIN. (1997) Molecular versus atom–atom interaction anisotropy in the case of the Ar–N2 van der Waals system. Molecular Physics 90:6, pages 875-888.
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RichardJ. Wheatley & WilliamJ. Meath. (1993) Dispersion energy damping functions, and their relative scale with interatomic separation, for (H, He, Li)-(H, He, Li) interactions. Molecular Physics 80:1, pages 25-54.
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F.A. Gianturco, N. Sanna & S. Serna. (1993) Dynamical decoupling in the calculations of transport coefficients. Molecular Physics 78:4, pages 1015-1038.
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ErnestE. Hanson, ClementC.K. Wong & FrederickR.W. McCourt. (1993) On the sensitivity of thermal diffusion to the anisotropy of intermolecular interaction potentials. Molecular Physics 78:1, pages 199-218.
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RonaldA. Aziz, M.J. Slaman, A. Koide, A.R. Allnatt & WilliamJ. Meath. (1992) Exchange-coulomb potential energy curves for He-He, and related physical properties. Molecular Physics 77:2, pages 321-337.
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ClementC.K. Wong, FrederickR.W. McCourt & AlanS. Dickinson. (1989) A comparison between classical trajectory and infinite-order sudden calculations of transport and relaxation cross sections for N2-Ne mixtures. Molecular Physics 66:6, pages 1235-1260.
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W. Rijks, M. Gerritsen & P.E.S. Wormer. (1989) Computation of the short range repulsion energy from correlated monomer wavefunctions in van der Waals dimers containing He, Ne, and N2 . Molecular Physics 66:5, pages 929-953.
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F.A. Gianturco, M. Venanzi & A.S. Dickinson. (1988) Computed transport coefficients for van der Waals systems via realistic interactions. Molecular Physics 65:3, pages 563-584.
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GregoryC. Corey, Frederick R.W. McCourt & Steve Chapman. (1987) A comparison between calculated and experimental relaxation phenomena in binary gaseous mixtures N2-He, Ne and Ar. Molecular Physics 62:4, pages 897-906.
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GregoryC. Corey, Frederick R.W. McCourt & GeoffreyC. Maitland. (1987) A comparison between calculated and experimental transport coefficients of binary gaseous mixtures N2-He, Ne and Ar. Molecular Physics 62:4, pages 875-896.
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Articles from other publishers (32)

Hua Wei, Robert J. Le Roy, Richard Wheatley & William J. Meath. (2005) A reliable new three-dimensional potential energy surface for H2–Kr. The Journal of Chemical Physics 122:8.
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Ketan Patel, Peter R. Butler, Andrew M. Ellis & Martyn D. Wheeler. (2003) Ab initio study of Rg–N2 and Rg–C2 van der Waals complexes (Rg=He, Ne, Ar) . The Journal of Chemical Physics 119:2, pages 909-920.
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F. J. Aoiz, L. Bañares, V. J. Herrero, B. Martínez-Haya, M. Menéndez, P. Quintana, I. Tanarro & E. Verdasco. (2001) Low-Temperature Rotational Relaxation of N 2 in Collisions with Ne . The Journal of Physical Chemistry A 105:29, pages 6976-6982.
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W. Jäger, Y. Xu, G. Armstrong, M. C. L. Gerry, F. Y. Naumkin, F. Wang & F. R. W. McCourt. (1998) Microwave spectra of the Ne–N2 Van der Waals complex: Experiment and theory. The Journal of Chemical Physics 109:13, pages 5420-5432.
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S. H. Patil & K. T. Tang. (1997) Asymptotic method for polarizabilities and dispersion coefficients: With applications to hydrogen and helium systems. The Journal of Chemical Physics 107:10, pages 3894-3904.
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Carey Bissonnette, Claudio E. Chuaqui, Kenneth G. Crowell, Robert J. Le Roy, Richard J. Wheatley & William J. Meath. (1996) A reliable new potential energy surface for H2–Ar. The Journal of Chemical Physics 105:7, pages 2639-2653.
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Richard J. Wheatley & William J. Meath. (1996) Dispersion and induction energy damping functions, and their scale with interspecies distance, for the interaction of H− with H, He and Li atoms. Chemical Physics 203:2, pages 209-221.
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Ashok K. Dham, A.R. Allnatt, A. Koide & William J. Meath. (1995) Representations of dispersion energy damping functions for interactions of closed shell atoms and molecules. Chemical Physics 196:1-2, pages 81-99.
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Peter J. Dunlop & C. M. Bignell. (2010) Diffusion Coefficients and Thermal Diffusion Factors for He–CO 2 , He–N 2 O and He–COS . Berichte der Bunsengesellschaft für physikalische Chemie 99:1, pages 77-79.
Crossref
Richard J. Wheatley & William J. Meath. (1994) Induction and dispersion damping functions, and their relative scale with interspecies distance, for (H+, He+, Li+)-(H, He, Li) interactions. Chemical Physics 179:3, pages 341-364.
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Wolfgang Jäger, Michael C. L. Gerry, Carey Bissonnette & Frederick R. W. McCourt. (1994) Pure rotational spectrum of, and potential-energy surface for, the Ar–N 2 Van der Waals complex . Faraday Discuss. 97, pages 105-118.
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Zdeněk Slanina, Sang J. Kim & Kenneth Fox. (1994) Thermodynamics of Ar-N2 complexes and their abundance in Titan's atmosphere. Thermochimica Acta 232:1, pages 111-116.
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V. Vesovic & W.A. Wakeham. (1993) Practical, accurate expressions for the thermal conductivity of atom-diatom gas mixtures. Physica A: Statistical Mechanics and its Applications 201:4, pages 501-514.
Crossref
Zdenek Slanina, Sang J. Kim & Kenneth Fox. (1993) Computational studies of atmospheric chemistry species. Part XI. A computational study of two ArN2 complexes. Journal of Molecular Structure: THEOCHEM 288:1-2, pages 17-20.
Crossref
L. Beneventi, P. Casavecchia, G. G. Volpi, C. C. K. Wong & F. R. W. McCourt. (1993) Multiproperty determination of a new N2–Ar intermolecular interaction potential energy surface. The Journal of Chemical Physics 98:10, pages 7926-7939.
Crossref
Peter J. Dunlop & C. M. Bignell. (2010) The Temperature and Concentration Dependences of Diffusion Coefficients of the Systems Ne–O 2 , Kr–O 2 , Xe–O 2 and He–NO . Berichte der Bunsengesellschaft für physikalische Chemie 96:12, pages 1847-1848.
Crossref
W. Jäger & M.C.L. Gerry. (1992) The microwave spectrum of the van der Waals complex ArN2. Chemical Physics Letters 196:3-4, pages 274-279.
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M.B. Ewing & J.P.M. Trusler. (1992) Interaction second acoustic virial coefficients of (N2 + Ar) between 90 and 373 K. Physica A: Statistical Mechanics and its Applications 184:3-4, pages 437-450.
Crossref
L. Beneventi, P. Casavecchia, G. G. Volpi, C. C. K. Wong, F. R. W. McCourt, G. C. Corey & D. Lemoine. (1991) On the N2–He potential energy surface. The Journal of Chemical Physics 95:8, pages 5827-5845.
Crossref
L. Beneventi, P. Casavecchia, F. Pirani, F. Vecchiocattivi, G. G. Volpi, G. Brocks, A. van der Avoird, B. Heijmen & J. Reuss. (1991) The Ne–O2 potential energy surface from high-resolution diffraction and glory scattering experiments and from the Zeeman spectrum. The Journal of Chemical Physics 95:1, pages 195-204.
Crossref
William J. Meath & M. Koulis. (1991) On the construction and use of reliable two- and many-body interatomic and intermolecular potentials. Journal of Molecular Structure: THEOCHEM 226:1-2, pages 1-37.
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David R. Evans, Glenn T. Evans & David K. Hoffman. (1990) Chattering collisions and their effects on gas phase rotational energy relaxation cross sections. The Journal of Chemical Physics 93:12, pages 8816-8820.
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Clement C. K. Wong, Frederick R. W. McCourt & Piergiorgio Casavecchia. (1990) Classical trajectory calculation of transport and relaxation properties for N2–Ne mixtures. The Journal of Chemical Physics 93:7, pages 4699-4712.
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Mark Thachuk & Frederick R. W. McCourt. (1990) Use of the corrected centrifugal sudden approximation for the calculation of effective cross sections. I. The H2–He system. The Journal of Chemical Physics 93:6, pages 3931-3949.
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J. N. L. Connor, Hosung Sun & Jeremy M. Hutson. (1990) Exact and approximate calculations for the effect of potential anisotropy on integral and differential cross-sections: Ar–N 2 rotationally inelastic scattering . J. Chem. Soc., Faraday Trans. 86:10, pages 1649-1657.
Crossref
F. A. Gianturco & M. Venanzi. (1989) Second virial coefficients for O2 and N2 mixtures with rare gases: A computational assessment. The Journal of Chemical Physics 91:9, pages 5352-5358.
Crossref
F. A. Gianturco & M. Venanzi. (1989) Second-order corrections to transport coefficients of binary gaseous mixtures: N2 with He, Ne, and Ar. The Journal of Chemical Physics 91:4, pages 2525-2536.
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K.-E. Thylwe & J. N. L. Connor. (1989) Complex angular momentum analysis of rotationally inelastic diffraction scattering in sudden atom-homonuclear–molecule collisions. The Journal of Chemical Physics 91:3, pages 1668-1687.
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L. Beneventi, P. Casavecchia, F. Vecchiocattivi, G. G. Volpi, D. Lemoine & M. H. Alexander. (1988) The Ne–N2 potential energy surface from high-resolution total differential scattering experiments and a close-coupling and infinite-order-sudden analysis. The Journal of Chemical Physics 89:6, pages 3505-3518.
Crossref
Ajit J. Thakkar. (1988) Higher dispersion coefficients: Accurate values for hydrogen atoms and simple estimates for other systems. The Journal of Chemical Physics 89:4, pages 2092-2098.
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M. S. Bowers, K. T. Tang & J. Peter Toennies. (1988) The anisotropic potentials of He–N2, Ne–N2, and Ar–N2. The Journal of Chemical Physics 88:9, pages 5465-5474.
Crossref
P.Mark Rodger, Anthony J. Stone & Dominic J. Tildesley. (1988) Intermolecular interactions in halogens: Bromine and iodine. Chemical Physics Letters 145:5, pages 365-370.
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