Potential energy surfaces for the CN(X 2Σ+, A 2Π) Ar system and inelastic scattering within the A state

Journal of Chemical Physics

Volumn 112, Issue 2, 2000, Pages 781-791

  Alexander, Millard H ^a   Yang, Xin ^b,d   Dagdigian, Paul J ^b   Berning, Andreas ^c   Werner, Hans Joachim ^c  

^a Bldg 142   (United States)

^b JOHNS HOPKINS UNIVERSITY   (United States)

^c UNIVERSITY OF STUTTGART   (Germany)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000035360     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480720     Document Type: Article

References (64)

1. P. J. Dagdigian, in The Chemical Dynamics and Kinetics of Small Radicals, Part I, edited by K. Liu and A. F. Wagner (World Scientific, Singapore, 1995), p. 315.
2. M. H. Alexander, Chem. Phys. 92, 337 (1985).
3. J. J. van Leuken, F. H. W. van Ameron, J. Bulthuis. J. G. Snijders, and S. Stolte, J. Phys. Chem. 99, 15573 (1995).
4. M. Drabbels, A. M. Wodtke, M. Yang, and M. H. Alexander, J. Phys. Chem. A 101, 6463 (1997).
5. P. L. James, I. R. Sims, I. W. M. Smith, M. H. Alexander, and M. Yang, J. Chem. Phys. 109, 3882 (1998).
6. A. Lin, S. Antonova, A. P. Tsakotellis, and G. C. McBane, J. Phys. Chem. A 103, 1198 (1999).
7. G. Herzberg. Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules, 2nd ed. (Van Nostrand, Princeton, 1950).
8. P. J. Dagdigian, M. H. Alexander, and K. Liu, J. Chem. Phys. 91, 839 (1989).
9. S. M. Ball, G. Hancock, and M. R. Heal. J. Chem. Soc., Faraday Trans. 90, 1467 (1994).
10. M. H. Alexander and P. J. Dagdigian, J. Chem. Phys. 101, 7468 (1994).
11. P. Heinrich and F. Stuhl, J. Chem. Phys. 102, 618 (1995).
12. P. J. Dagdigian, Annu. Rev. Phys. Chem. 48, 95 (1997).
13. J. B. Halpern and Y. Wang, in Research in Chemical Kinetics, edited by R. G. Compton and G. Hancock (Elsevier, Amsterdam. 1993), Vol. 1, p. 347.
14. M. C. Heaven, Y. Chen, and W. G. Lawrence, in Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman and Z. Bacic (JAI, Greenwich, 1998) Vol. III, p. 91.
15. A. J. Kotlar, R. W. Field, J. I. Steinfeld, and J. A. Coxon, J. Mol. Spectrosc. 80, 86 (1980).
16. H. Ito, Y. Ozaki, K. Suzuki, T. Kondow, and K. Kuchitsu, J. Mol. Spectrosc. 127, 283 (1988), and references therein.
17. N. H. Keiss and H. P. Broida, J. Mol. Spectrosc. 7, 194 (1961).
18. V. E. Bondybey, J. Chem. Phys. 66, 995 (1977).
19. H.-S. Lin, M. G. Erickson, Y. Lin, W. H. Basinger, W. G. Lawrence, and M. C. Heaven, Chem. Phys. 189, 235 (1994).
20. W. G. Lawrence, Y. Chen, and M. C. Heaven, J. Chem. Phys. 107, 7163 (1997).
21. R. Fei, H. M. Lambert, T. Carrington, S. V. Filseth, and C. M. Sadowski, J. Chem. Phys. 100, 1190 (1994).
22. R. Fei, D. E. Adelman, T. Carrington, C. H. Dugan, and S. V. Filseth, Chem. Phys. Lett. 232, 547 (1995).
23. N. Furio, A. Ali, and P. J. Dagdigian, J. Chem. Phys. 85, 3860 (1986).
24. G. Jihua, A. Ali, and P. J. Dagdigian, J. Chem. Phys. 85, 7098 (1986).
25. A. Ali, G. Jihua, and P. J. Dagdigian, J. Chem. Phys. 87, 2045 (1987).
26. M. H. Alexander and G. C. Corey, J. Chem. Phys. 84, 100 (1986).
27. H.-J. Werner, B. Follmeg, and M. H. Alexander, J. Chem. Phys. 89, 3139 (1988).
28. H.-J. Werner, B. Follmeg, M. H. Alexander, and D. Lemoine, J. Chem. Phys. 91, 5425 (1989).
29. P. J. Dagdigian, D. Patel-Misra, A. Berning, H.-J. Werner, and M. H. Alexander, J. Chem. Phys. 98, 8580 (1993).
30. X. Yang and P. J. Dagdigian, Chem. Phys. Lett. 297, 506 (1998).
31. M. Yang and M. H. Alexander, J. Chem. Phys. 107, 7148 (1997).
32. A. Berning, Ph.D. thesis, Universität Stuttgart, 1995.
33. K. Bergmann and W. Demtröder, Z. Phys. 243, 1 (1971).
34. H. Klar, J. Phys. B 6, 2139 (1973).
35. S. Green and R. N. Zare, Chem. Phys. 7, 62 (1975).
36. M. H. Alexander, J. Chem. Phys. 76, 5974 (1982).
37. A. Berning and H.-J. Werner, J. Chem. Phys. 100, 1953 (1994).
38. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
39. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
40. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
41. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
42. H.-J. Werner, Adv. Chem. Phys. 49, 1 (1987), and references therein.
43. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
44. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
45. H.-J. Werner and P. J. Knowles, Theor. Chim. Acta 78, 175 (1990).
46. E. R. Davidson and D. W. Silver, Chem. Phys. Lett. 53, 403 (1977).
47. S. F. Boys and F. Benardi, Mol. Phys. 19, 553 (1970).
48. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. Amos, S. Elbert, K. Hampel, W. Meyer, K. Peterson, E. A. Reinsch, R. Pitzer, and A. Stone,
49. R. N. Zare, Angular Momentum (Wiley, New York, 1988).
50. λ(R) in the expansion of the CN(X,A)Ar PES's as a function of R are available on request from the corresponding author by electronic mail (address: millard_h_alexander@umail.umd.edu). Please supply a return electronic mail address.
51. H. Lefebvre-Brion and R. W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic, Orlando, 1986).
52. J. M. Brown, J. T. Hougen, K.-P. Huber, J. W. C. Johns, I. Kopp, H. Lefebvre-Brion, A. J. Merer, D. A. Ramsay, J. Rostas, and R. N. Zare, J. Mol. Spectrosc. 55, 500 (1975).
53. R. N. Zare, A. L. Schmeltekopf, W. J. Harrop, and D. L. Albritton, J. Mol. Spectrosc. 46, 37 (1973).
54. G. C. Corey and M. H. Alexander, J. Chem. Phys. 85, 5652 (1986).
55. HIBRIDON is a package of programs for the time-independent quantum treatment of inelastic collisions and photodissociation written by M. H. Alexander, D. E. Manolopoulos, H.-J. Werner, and B. Follmeg, with contributions by P. F. Vohralik, D. Lemoine, G. Corey, B. Johnson, T. Orlikowski, W. Kearney, A. Berning, A. Degli-Esposti, C. Rist, and P. Dagdigian. More information and/or a copy of the code can be obtained from the website http://www-mha.umd.edu/~mha/hibridon.
56. I. W. M. Smith, Kinetics and Dynamics of Elementary Gas Reactions (Butterworths, London, 1980), p. 18.
57. D. J. Kouri, in Atom-Molecule Collision Theory: A Guide for the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979), p. 301.
58. S. Hay, F. Shokoohi, S. Callister, and C. Wittig, Chem. Phys. Lett. 118, 6 (1985).
59. S. A. Wright and P. J. Dagdigian, J. Chem. Phys. 103, 6479 (1995).
60. P. J. Knowles, H.-J. Werner, P. J. Hay, and D. C. Cartwright, J. Chem. Phys. 89, 7334 (1988).
61. P. J. Dagdigian, in Atomic and Molecular Beam Methods, edited by G. Scoles, U. Buck, and D. Lainé (Oxford University Press, New York, 1988), Vol. 1, p. 596.
62. 2Σ) of the CN Molecule (University of California Press, Berkeley, 1963). Following the notation in this atlas, we designate lines in the A-X and B-A band systems by P, Q, and R according to the change in the angular momentum J and indicate the value of the quantum number N, where N= J-S, for the lower level.
63. M. H. Alexander, J. Chem. Phys. 99, 7725 (1993).
64. M. H. Alexander, J. Chem. Phys. 111, 7426 (1999).