Potential energies and collision integrals for interactions of carbon and nitrogen atoms

Journal of thermophysics and heat transfer

Volumn 14, Issue 4, 2000, Pages 480-488

  Stallcop, James R ^a   Partridge, Harry ^a   Pradhan, Atul ^b   Levin, Eugene ^c  

^a NASA AMES RESEARCH CENTER   (United States)

^b SVG Lithography Systems Inc   (United States)

^c ELORET CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; DISSOCIATION; GROUND STATE; MASS TRANSFER; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NITROGEN; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS; THERMAL DIFFUSION IN GASES; VISCOSITY OF GASES;

COLLISION INTEGRALS; TRANSPORT CROSS-SECTIONS;

HEAT TRANSFER;

EID: 0034297779     PISSN: 08878722     EISSN: None     Source Type: Journal    
DOI: 10.2514/2.6570     Document Type: Article

References (58)

1. Meyyappan, M. (ed.), Computational Modeling in Semiconductor Processing, Artech House, Boston, 1995.
2. 2 Swan Band System," Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 19, No. 5, 1978, pp. 461-466.
3. Biolsi, L., Rainwater, R. C., and Holland, P. M., "Transport Properties of Monatomic Carbon," Journal of Chemical Physics, Vol. 77, No. 1, 1982, pp. 448-454.
4. 2." Journal of Chemical Physics, Vol. 44, No. 1, 1966, pp. 285-298.
5. +-O Long-Range Interaction Energies and Resonance Charge Exchange," Thermal Physical Aspects of Reentry Flows, edited by J. N. Moss and C. D. Scott, Vol. 103, Progress in Astronautics and Aeronautics, AIAA, New York, 1986, pp. 243-260.
6. Levin, E., Partridge, H., and Stallcop, J. R., "Collision Integrals and High Temperature Transport Properties for N-N, O-O, and N-O," Journal of Thermophysics and Heat Transfer, Vol. 4, No. 4, 1990, pp. 469-477.
7. 3P) Interactions," Journal of Chemical Physics, Vol. 95, No. 4, 1991, pp. 6429-6439.
8. 2H," Chemical Physics Letters, Vol. 178, No. 4, 1991, pp. 425-428.
9. Huang, Y., Barts, S. A., and Halpern, J. B., "Heal of Formation of the CN Radical," Journal of Physical Chemistry, Vol. 96, No. 1, 1992, pp. 425-428.
10. 2," Journal of Chemical Physics, Vol. 101, No. 5, 1994, pp. 3857-3861.
11. +," Journal of Chemical Physics, Vol. 102, No. 1, 1995, pp. 262-277.
12. 2 Revisited," Journal of Chemical Physics, Vol. 103, No. 24, 1995, pp. 10,589-10,596.
13. 2," Theoretical Chemistry Accounts, Vol. 97, No. 1-4, 1997, pp. 251-259.
14. Dunning, T. H., " Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen," Journal of Chemical Physics, Vol. 90, No. 2, 1989, pp. 1007-1023.
15. Kendall, R. A., Dunning, T. H., and Harrison, R. J., "Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions," Journal of Chemical Physics, Vol. 96, No. 9, 1992, pp. 6796-6806.
16. 2 Using Correlation Consistent Basis Sets Through Augmented Sextuple Zeta," Molecular Physics, Vol. 96, No. 4, 1999, pp. 529-547.
17. Langhoff, S. R., and Davidson, E. R., "Configuration Interaction Calculations on the Nitrogen Molecule," International Journal of Quantum Chemistry, Vol. 8, No. 1, 1974, pp. 61-72.
18. Bauschlicher, C. W., and Partridge, H., "Do Bond Functions Help for Calculation of Accurate Bond Energies?," Journal of Chemical Physics, Vol. 109, No. 12, 1998, pp. 4707-4712.
19. u," Journal of Molecular Spectroscopy, Vol. 131, No. 1, 1988, pp. 261-271.
20. Huber, K. P., and Herzberg, G., Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Reinhold, New York, 1979, pp. 112-114, 154.
21. Chang, T. Y., "Moderately Long-Range Interatomic Forces," Reviews of Modern Physics, Vol. 39, No. 4, 1967, pp. 911-942.
22. Desclaux, J. P., "Relativistic Dirac-Fock Expectation Values for Atoms with Z = 1 to Z = 120," Atomic Data and Nuclear Data Tables, Vol. 12, No. 4, 1973, pp. 311-359.
23. Tang, K. T., and Toennies, J. P., "An Improved Simple Model for the van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients," Journal of Chemical Physics, Vol. 80, No. 8, 1984, pp. 3726-3741.
24. Starkshall, G., and Gordon, R. G., "Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force Between Atoms," Journal of Chemical Physics, Vol. 56, No. 6, 1972, pp. 2801-2806.
25. 2?," Journal of Chemical Physics, Vol. 100, No. 7, 1994, pp. 4329-4335.
26. Bartlett, R. J., "Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules," Annual Review of Physical Chemistry, Vol. 32, 1981, pp. 359-401.
27. Knowles, P. J., Hampel, C., and Werner, H.-J., "Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions," Journal of Chemical Physics, Vol. 99, No. 7, 1993, pp. 5219-5227.
28. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., "A Fifth-Order Perturbation Comparison of Electronic Correlation Theories," Chemical Physics Letters, Vol. 157, No. 6, 1989, pp. 479-483.
29. Watts, J. D., Gauss, J., and Bartlett, R. J., "Coupled-Cluster Methods with Noniterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Simple Single Determinant Reference Functions. Energies and Analytical Gradients," Journal of Chemical Physics, Vol. 98, No. 11, 1993, pp. 8718-8733.
30. 2 Potential and the Role of Midbond Basis Functions," Journal of Chemical Physics, Vol. 97, No. 7, 1992, pp. 4989-4995.
31. Boys, S. F., and Bernardi, F., "The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors," Molecular Physics, Vol. 19, No. 4, 1970, pp. 533-556.
32. 2," Journal of Chemical Physics, Vol. 84, No. 12, 1986, pp. 6901-6906.
33. 2 Potential Energy Surface," Chemical Physics Letters, Vol. 281, No. 1, 1997, pp. 212-220.
34. Stallcop, J. R., Bauschlicher, C. W., Partridge, H., Langhoff, S. R., and Levin, E., "Theoretical Study of Hydrogen and Nitrogen Interactions: N-H Transport Cross Sections and Collision Integrals," Journal of Chemical Physics, Vol. 97, No. 8, 1992, pp. 5578-5585.
35. 2 Afterglow," Journal of Chemical Physics, Vol. 88, No. 5, 1988, pp. 3174-3186.
36. 2," Journal of Molecular Spectroscopy, Vol. 153, No. 1, 1992, pp. 17-25.
37. g) Term Energy," Journal of Chemical Physics, Vol. 100, 1994, No. 7, pp. 4862-4869.
38. +-O Collisions," Physical Review A, Vol. 56, No. 6, 1997, pp. 4633-4643.
39. 2. I. Potential Curves with and Without Spin-Orbit Coupling," Journal of Chemical Physics, Vol. 61, No. 8, 1974, pp. 3230-3238.
40. Levin, E., Stallcop, J. R., and Partridge, H., "Transport Properties of Boron and Aluminum," Theoretical Chemistry Accounts, Vol. 103, No. 6, 2000, pp. 518-523.
41. Smith, F. J., "Low Energy Elastic and Resonant Exchange Cross Sections Between Complex Atoms," Molecular Physics, Vol. 13, No. 2, 1967, pp. 121-130.
42. Mason, E. A., Vanderslice, J. T. and Yos, J. M., "Transport Properties of High-Temperature Multicomponent Gas Mixtures," Physics of Fluids, Vol. 2, No. 6, 1959, pp. 688-694.
43. Levin, E., Schwenke, D. W., Stallcop, J. R., and Partridge, H., "Comparison of Semiclassical and Quantum Mechanical Methods for the Determination of Transport Cross Sections," Chemical Physics Letters, Vol. 227, No. 1, 1994, pp. 669-675.
44. Stallcop, J. R., Partridge, H., and Levin, E., "Potential Energies and Collision Integrals for the Interactions of Air Components. II. Scattering Calculations and Interactions Involving Ions," Molecular Physics and Hypersonic Flows, edited by M. Capitelli, Kluwer Academic, Norwell, MA, 1996, pp. 339-349.
45. Yun, K. S., and Mason, E. A., "Collision Integrals for the Transport Properties of Dissociating Air at High Temperatures," Physics of Fluids, Vol. 5, No. 4, 1962, pp. 380-386.
46. Hirschfelder, J. O., Curtiss, C. F., and Bird, R. B., Molecular Theory of Gases and Liquids, Wiley-Interscience, New York, 1964, p. 526.
47. Stallcop, J. R., Partridge, H., and Levin, E., "Transport Properties of Hydrogen," Journal of Thermophysics and Heat Transfer, Vol. 4, No. 4, 1998, pp. 514-519.
48. 2, HeH, and ArH: a Bond Function Study," Molecular Physics, Vol. 96, No. 4, 1999, pp. 705-710.
49. Smith, F. T., "Atomic Distortion and the Combining Rule for Repulsive Potentials," Physical Review A, Vol. 5, No. 4, 1972, pp. 1708-1713.
50. Kramer, H. L., and Herschbach, D. R., "Combination Rules for van der Waals Force Constants," Journal of Chemical Physics, Vol. 53, No. 7, 1970, pp. 2792-2800.
51. Maitland, G. C., Rigby, M., Smith, E. B., and Wakeham, W. A., Intermolecular Forces. Their Origin and Determination, Oxford Univ., Oxford, 1981, pp. 297, 298.
52. Bzowski, J., Kestin, J., Mason, E. A., and Uribe, F. J., "Equilibrium and Transport Properties of Gas Mixtures at Low Density: Eleven Polyatomic Gases and Five Noble Gases," Journal of Physical and Chemical Reference Data, Vol. 19, No. 5, 1990, pp. 1179-1232.
53. Chapman, S., and Cowling T. G., The Mathematical Theory of Non-Uniform Gases, 3rd ed., Cambridge Univ. Press, New York, 1970.
54. Riabov, V. V., "Approximate Calculation of Transport Coefficients of the Earth and Mars Atmospheric Dissociating Gases," Journal of Thermophysics and Heat Transfer, Vol. 10, No. 2, 1995, pp. 209-216.
55. Cohen, E. R., and Taylor, B. N., "The 1986 CODATA Recommended Values of the Fundamental Physical Constants," Journal of Physical and Chemical Reference Data, Vol. 17, No. 4, 1988, pp. 1795-1803.
56. Keil, M., Danielson, L. J., Buck, U., Schleusener, J, Huisken, F., and Dingle, T. W., "The HeNe Interatomic Potential from Multiproperty Fits and Hartree-Fock Calculations," Journal of Chemical Physics, Vol. 89, No. 5, 1988, pp. 2866-2880.
57. 2 Interaction Energies, Transport Cross Sections, and Collision Integrals," Journal of Chemical Physics, Vol. 97, No. 5, 1992, pp. 3431-3436.
58. 2 Collision Integrals and Transport Coefficients," Chemical Physics Letters, Vol. 254, No. 1, 1996, pp. 301-307.