Skip to main content
SpringerLink
Log in

Potential Energies and Collision Integrals for the Interactions of Air Components

I. Ab initio Calculation of Potential Energies and Neutral Interactions

  • Chapter
Molecular Physics and Hypersonic Flows

Part of the book series: NATO ASI Series ((ASIC,volume 482))

Abstract

Transport data can be calculated from collision integrals which are thermal averages of the transport cross sections. The limiting factor in this approach has been the lack of accurate potential energy surfaces describing the pairwise interactions of the gas constituents. The accuracy achievable by ab initio calculations has improved dramatically in the last few years[1]. Here and in the following paper[2] we present an overview of the results of our extensive theoretical investigations of the interactions among the components of Earth’s atmosphere. The primary objective of these studies is the determination of accurate interaction energies and the application of these interaction energies to establish a definitive data base that leads to reliable calculations of the transport properties for gases/plasmas formed from these components.

Support by contract NAS2-14031 from NASA to Eloret Corporation is gratefully acknowledged.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 259.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 329.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 329.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Langhoff, S. R., (ed.), Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishing, Dordrecht (1995).

    Google Scholar 

  2. Stallcop, J.R., Partridge, H., and Levin, E. (1995) Potential energies and collision integrals for the interactions of air components. II. Scattering calculations and interactions involving ions, in M. Capitelli (ed.), Molecular Physics and Hypersonic Flows, Kluwer Academic Publishing, Dordrecht.

    Google Scholar 

  3. Levin, E., Partridge, H., and Stallcop, J.R. (1990) Collision integrals and high temperature transport properties for N-N, O-O, and N-O, J. Thermophysics and Heat Transfer 4, 469–477.

    Article  ADS  Google Scholar 

  4. Stallcop, J.R., Partridge, H., and Levin, E. (1991) Resonance charge transfer, transport cross sections, and collision integrals for N+(3 P)-N(4 S°) and O+(4 S°)-O(3 P) interactions, J. Chemical Physics 95, 6429–6439.

    Article  ADS  Google Scholar 

  5. Partridge, H., Stallcop, J.R., and Levin, E. (1991) Transport cross sections and collision integrals for N(4S °)-O+(4S °) and N+(3 P)-O(3 P) interactions, Chemical Physics Letters 184, 505–512.

    Article  ADS  Google Scholar 

  6. Stallcop, J.R. and Partridge, H. (1985) N+-N long-range interaction energies and resonance charge exchange, Physical Review A 32, 639–642.

    Article  ADS  Google Scholar 

  7. Partridge, H. and Stallcop, J.R. (1986) N+-N and O+-O interaction energies, dipole transition moments, and transport cross sections, in J.N. Moss and C.D. Scott (eds.), Progress in Astronautics and Aeronautics: Thermophysical Aspects of Reentry Flows 103, pp. 243–260.

    Google Scholar 

  8. Stallcop, J.R., Partridge, H., and Levin, E. (1992) Collision integrals for the interaction of the ions of nitrogen and oxygen in a plasma at high temperatures and pressures, Physics of Fluids B 4, 386–391.

    Article  ADS  Google Scholar 

  9. Stallcop, J.R., Bauschlicher, C.W., Partridge, H., Langhoff, S.R., and Levin, E. (1993) Theoretical study of hydrogen and nitrogen interactions: N-H transport cross sections and collision integrals, J. Chemical Physics 97, 5578–5585.

    Article  ADS  Google Scholar 

  10. Stallcop, J.R., Partridge, H., Walch, S.P., and Levin, E. (1992) H-N2 interaction energies, transport cross sections, and collision integrals, J. Chemical Physics 97, 3431–3438.

    Article  ADS  Google Scholar 

  11. Partridge, H., Bauschlicher, C.W., Stallcop, J.R., and Levin, E. (1993) Ab initio potential energy surface for H-H2, J. Chemical Physics 99, 5951–5960.

    Article  ADS  Google Scholar 

  12. Stallcop, J.R., Partridge, H., and Levin, E. (in press) Ab initio potential energy surface and electron spin-exchange cross sections for H-O2 interactions, Physical Review A.

    Google Scholar 

  13. Lawley, K.P. (Ed.) (1987) Ab initio methods in quantum chemistry, Advances in Chemical Physics 67, Wiley-Interscience, New York; ibid 69, Wiley-Interscience, New York.

    Google Scholar 

  14. Bauschlicher, C. W., Langhoff, S.R., and Taylor, P.R. (1990) Advances in Chemical Physics 77, 103.

    Article  Google Scholar 

  15. Saunders, V.R. and van Lenthe, J.H. (1983) Molecular Physics 48, 923.

    Article  ADS  Google Scholar 

  16. Bartlett, R.J. (1981) Annual Reviews Physical Chemistry 32, 359.

    Article  ADS  Google Scholar 

  17. Raghavachari, K., Trucks, G.W., Pople, J.A., and Head-Gordon, M. (1989) Chemical Physics Letters 157, 479.

    Article  ADS  Google Scholar 

  18. Almlöf, J. and Taylor, P.R. (1987) J. Chemical Physics 186, 4070.

    Article  ADS  Google Scholar 

  19. Dunning, T.H. (1989) J. Chemical Physics 90, 1007.

    Article  ADS  Google Scholar 

  20. Kendall, R.A., Dunning, T.H., and Harrison, R.J. (1992) J. Chemical Physics 96, 6796.

    Article  ADS  Google Scholar 

  21. Bauschlicher, C.W. and Partridge, H. (1994) How large is the effect of is correlation on the D e , ω e , and r e of N2?, J. Chemical Physics 100, 4329–4335.

    Article  ADS  Google Scholar 

  22. Chapman, S. and Cowling, T.G. (1970) The Mathematical Theory of NonUniform Gases, 3rd ed., Cambridge University Press, Cambridge.

    Google Scholar 

  23. Hirschfelder, J.O., Curtiss, C.F., and Bird, R.B. (1964) Molecular Theory of Gases and Liquids, Wiley-Interscience, New York.

    Google Scholar 

  24. Maitland, G.C., Rigby, M., Smith, E.B., and Wakeham, W.A. (1981) Intermolecular Forces. Their Origin and Determination, Oxford University Press, Oxford.

    Google Scholar 

  25. Partridge, H., Langhoff, S.R., and Bauschlicher, C.W. (1986) Theoretical study of the 7Σ +u state of N2, J. Chemical Physics 84 6901–6906.

    Article  ADS  Google Scholar 

  26. Huber, K.P. and Vervloet, M. (1988) Rotational analysis of the Herman infrared bands of nitrogen, J. Chemical Physics 89, 5957–5959.

    Article  ADS  Google Scholar 

  27. Partridge, H., Langhoff, S.R., Bauschlicher, C.W., and Schwenke, D.W. (1988) Theoretical study of the A’ 5Σ + g and C“ 5IIu states of N2: Implications for the N2 afterglow, J. Chemical Physics 88, 3174–3186.

    Article  ADS  Google Scholar 

  28. Tang, T. and Toennies, J.P. (1988) A model for the potential energy surface of H-H2 in the intermediate-and long-range region, Chemical Physics Letters 151, 301–307. 227, 669–675.

    Google Scholar 

  29. Gengenbach, R., Hahn, Ch., and Toennies, J.P. (1975) Molecular beam measurements of the D-H2 potential and recalibration of the reactive cross section, J. Chemical Physics 82, 3620–3630.

    Article  ADS  Google Scholar 

  30. Hishinuma, N. (1976) Determination of the H-H2 potential from intergal cross section measurements at thermal energy, J. Physical Society (Japan) 41, 1733–1738.

    Article  ADS  Google Scholar 

  31. Torello, F. and Dondi, M.G. (1979) Experimental determination of the isotropic part of the D-H2 potential surface, J. Chemical Physics 70, 1564–1565.

    Article  ADS  Google Scholar 

  32. Hishinuma, N (1981) Determination of the H-D2 spherically averaged potential and the H-Ne potential from absolute integral cross section measurements, J. Chemical Physics 75, 4960–4969.

    Article  ADS  Google Scholar 

  33. Clark, G.B. and McCourt, F.R.W. (1995) Accurate calculation of diffusion and shear viscosity coefficients for H2-H mixtures, Chemical Physics Letters 238, 229–234.

    Article  ADS  Google Scholar 

  34. Lede, J. and Villermaux, J. (1976) Measurement of atom diffusivity by a method independent of the wall effects, Chemical Physics Letters 43, 283–286.

    Article  ADS  Google Scholar 

  35. Blyth, G., Clifford, A.A., Gray. P., and Waddicore, J.I. (1987) Direct measurement of the diffusion coefficients of hydrogen atoms in six gases, J. Chemical Society Faraday Transactions 83, 751.

    Article  Google Scholar 

  36. Browning, R. and Fox, J.W. (1964) The coefficient of viscosity of atomic hydrogen and the coefficient of mutual diffusion for atomic and molecular hydrogen, Proceedings Royal Society (London) A 278, 274–286.

    Article  ADS  Google Scholar 

  37. Marrero, T.R. and Mason, E.A. (1972) Gaseous diffusion coefficients, J. Physical Chemical Reference Data 1, 3–118.

    Article  ADS  Google Scholar 

  38. Walch, S.P. (1990) Theoretical characterization of the potential energy surface for H+N2 → HN2. II. Computed points to define a global potential, J. Chemical Physics 93, 2384–2392.

    Article  ADS  Google Scholar 

  39. Chery, D. and Villermaux, J. (1972) J. Chimie Physique 69, 452.

    Google Scholar 

  40. Bishop, D.M. and Pipin, J. (1993) Vibrational effects for the dispersion-energy and dispersion-polarizability coefficients for the interactions between H, He, and H2, J. Chemical Physics 522, 522–524.

    Article  ADS  Google Scholar 

  41. Anderle, A., Bassi, D., Ianotta, S., Marchetti, S., and Scholes, G. (1981) Measurement of the spin-exchange cross section in the collision of H atoms with O2 and NO by means of stored atomic-beam spectroscopy, Physical Review A 23, 34–38.

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Computational Chemistry Br., Space Technology Div., NASA Ames Research Center, 230-3, Moffett Field, California, 94035-1000, USA

    Harry Partridge & James R. Stallcop

  2. NASA Ames Research Center, Thermosciences Institute, 230-3, Moffett Field, California, 94035-1000, USA

    Eugene Levin

Authors
  1. Harry Partridge
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. James R. Stallcop
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Eugene Levin
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Department of Chemistry and Centro di Studio per la Chimica dei Plasmi del CNR, University of Bari, Bari, Italy

    Mario Capitelli

Rights and permissions

Reprints and permissions

Copyright information

© 1996 Kluwer Academic Publishers

About this chapter

Cite this chapter

Partridge, H., Stallcop, J.R., Levin, E. (1996). Potential Energies and Collision Integrals for the Interactions of Air Components. In: Capitelli, M. (eds) Molecular Physics and Hypersonic Flows. NATO ASI Series, vol 482. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0267-1_19

Download citation

  • DOI: https://doi.org/10.1007/978-94-009-0267-1_19

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6604-4

  • Online ISBN: 978-94-009-0267-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation